diff --git a/.github/labeler.yml b/.github/labeler.yml index 0183a144ba..8ede95fee3 100644 --- a/.github/labeler.yml +++ b/.github/labeler.yml @@ -30,9 +30,6 @@ C: LAMMPS: - changed-files: - any-glob-to-any-file: source/lmp/**/* -Gromacs: - - changed-files: - - any-glob-to-any-file: source/gmx/**/* i-PI: - changed-files: - any-glob-to-any-file: source/ipi/**/* diff --git a/AGENTS.md b/AGENTS.md index bcac9f1514..617c904f11 100644 --- a/AGENTS.md +++ b/AGENTS.md @@ -1,6 +1,6 @@ # DeePMD-kit -DeePMD-kit is a deep learning package for many-body potential energy representation and molecular dynamics. It supports multiple backends (TensorFlow, PyTorch, JAX, Paddle) and integrates with MD packages like LAMMPS, GROMACS, and i-PI. +DeePMD-kit is a deep learning package for many-body potential energy representation and molecular dynamics. It supports multiple backends (TensorFlow, PyTorch, JAX, Paddle) and integrates with MD packages like LAMMPS and i-PI. **Always reference these instructions first and fallback to search or bash commands only when you encounter unexpected information that does not match the info here.** diff --git a/README.md b/README.md index 58ec1fec7f..5ca8080e77 100644 --- a/README.md +++ b/README.md @@ -110,7 +110,6 @@ The code is organized as follows: - `source/nodejs`: source code of the Node.js API. - `source/ipi`: source code of i-PI client. - `source/lmp`: source code of LAMMPS module. -- `source/gmx`: source code of Gromacs plugin. # Contributing diff --git a/doc/getting-started/quick_start.ipynb b/doc/getting-started/quick_start.ipynb index 9af2d456bf..09d0932427 100644 --- a/doc/getting-started/quick_start.ipynb +++ b/doc/getting-started/quick_start.ipynb @@ -83,7 +83,7 @@ "\n", "In this tutorial, we will take the gaseous methane molecule as an example to provide a detailed introduction to the training and application of the Deep Potential (DP) model.\n", "\n", - "DeePMD-kit is a software tool that employs neural networks to fit potential energy models based on first-principles data for molecular dynamics simulations. Without manual intervention, it can end-to-end transform the data provided by users into a deep potential model in a matter of hours. This model can seamlessly integrate with common molecular dynamics simulation software (like LAMMPS, OpenMM, and GROMACS).\n", + "DeePMD-kit is a software tool that employs neural networks to fit potential energy models based on first-principles data for molecular dynamics simulations. Without manual intervention, it can end-to-end transform the data provided by users into a deep potential model in a matter of hours. This model can seamlessly integrate with common molecular dynamics simulation software (like LAMMPS and OpenMM).\n", "\n", "DeePMD-kit significantly elevates the limits of molecular dynamics through high-performance computing and machine learning, achieving system scales of up to hundreds of millions of atoms while still maintaining the high accuracy of \"ab initio\" calculations. The simulation time scale is improved by at least 1000 times compared to traditional methods. Its achievements earned the 2020 ACM Gordon Bell Prize, one of the highest honors in the field of high-performance computing, and it has been used by over a thousand research groups in physics, chemistry, materials science, biology, and other fields globally.\n", "\n", diff --git a/doc/install/index.rst b/doc/install/index.rst index 5723e6571f..6491e6b787 100644 --- a/doc/install/index.rst +++ b/doc/install/index.rst @@ -9,7 +9,6 @@ Installation install-from-c-library install-lammps install-ipi - install-gromacs build-conda install-nodejs easy-install-dev diff --git a/doc/install/install-from-c-library.md b/doc/install/install-from-c-library.md index 6e468dd29e..13498fc886 100644 --- a/doc/install/install-from-c-library.md +++ b/doc/install/install-from-c-library.md @@ -4,7 +4,7 @@ **Supported backends**: TensorFlow {{ tensorflow_icon }}, JAX {{ jax_icon }} ::: -DeePMD-kit provides pre-compiled C library package (`libdeepmd_c.tar.gz`) in each [release](https://github.com/deepmodeling/deepmd-kit/releases). It can be used to build the [LAMMPS plugin](./install-lammps.md) and [GROMACS patch](./install-gromacs.md), as well as many [third-party software packages](../third-party/out-of-deepmd-kit.md), without building TensorFlow and DeePMD-kit on one's own. +DeePMD-kit provides pre-compiled C library package (`libdeepmd_c.tar.gz`) in each [release](https://github.com/deepmodeling/deepmd-kit/releases). It can be used to build the [LAMMPS plugin](./install-lammps.md) and the [i-PI driver](./install-ipi.md), as well as many [third-party software packages](../third-party/out-of-deepmd-kit.md), without building TensorFlow and DeePMD-kit on one's own. It can be downloaded via the shell command: ```sh @@ -14,7 +14,7 @@ tar xzf libdeepmd_c.tar.gz The library is built in Linux (GLIBC 2.17) with CUDA 12.2 (`libdeepmd_c.tar.gz`). It's noted that this package does not contain CUDA Toolkit and cuDNN, so one needs to download them from the NVIDIA website. -## Use Pre-compiled C Library to build the LAMMPS plugin, i-PI driver, and GROMACS patch +## Use Pre-compiled C Library to build the LAMMPS plugin and i-PI driver When one [installs DeePMD-kit's C++ interface](./install-from-source.md#install-deepmd-kits-c-interface), one can use the CMake argument {cmake:variable}`DEEPMD_C_ROOT` to the path `libdeepmd_c`. @@ -28,7 +28,7 @@ make install ``` Then the i-PI driver `dp_ipi` will be built and installed. -One can also follow the manual [Install LAMMPS](./install-lammps.md) and/or [Install GROMACS](./install-gromacs.md). +One can also follow the manual [Install LAMMPS](./install-lammps.md). For historical GROMACS context, see the [deprecation notice](./install-gromacs.md). :::{cmake:variable} DEEPMD_C_ROOT diff --git a/doc/install/install-gromacs.md b/doc/install/install-gromacs.md index 02b0b4b194..4857c56d84 100644 --- a/doc/install/install-gromacs.md +++ b/doc/install/install-gromacs.md @@ -1,40 +1,17 @@ -# Install GROMACS with DeePMD-kit +--- +orphan: true +--- -Before following this section, [DeePMD-kit C++ interface](install-from-source.md) should have be installed. +# GROMACS patch was removed from DeePMD-kit -## Patch source code of GROMACS +::::{danger} -Download the source code of a supported GROMACS version (2020.2) from https://manual.gromacs.org/2020.2/download.html. Run the following command: +:::{deprecated} v3.2.0 +The in-tree GROMACS patch was removed from the DeePMD-kit repository in v3.2.0 and is no longer maintained. -```bash -export PATH=$PATH:$deepmd_kit_root/bin -dp_gmx_patch -d $gromacs_root -v $version -p -``` +For supported production workflows, use the official [LAMMPS interface](./install-lammps.md). -where `deepmd_kit_root` is the directory where the latest version of DeePMD-kit is installed, and `gromacs_root` refers to the source code directory of GROMACS. And `version` represents the version of GROMACS, where **only 2020.2 is supported now**. If attempting to patch another version of GROMACS you will still need to set `version` to `2020.2` as this is the only supported version, we cannot guarantee that patching other versions of GROMACS will work. +If you need a GROMACS-based workflow, see the third-party overview in [Running MD with GROMACS](../third-party/gromacs.md) and [Interfaces out of DeePMD-kit](../third-party/out-of-deepmd-kit.md). +::: - - - - -## Compile GROMACS with deepmd-kit - -The C++ interface of `Deepmd-kit 2.x` and `TensorFlow 2.x` are required. And be aware that only DeePMD-kit with **high precision** is supported now since we cannot ensure single precision is enough for a GROMACS simulation. Here is a sample compile script: - -```bash -#!/bin/bash -export CC=/usr/bin/gcc -export CXX=/usr/bin/g++ -export CMAKE_PREFIX_PATH="/path/to/fftw-3.3.9" # fftw libraries -mkdir build -cd build - -cmake3 .. -DCMAKE_CXX_STANDARD=14 \ # not required, but c++14 seems to be more compatible with higher version of tensorflow --DGMX_MPI=ON \ - -DGMX_GPU=CUDA \ # Gromacs on ROCm has not been fully developed yet --DCUDAToolkit_ROOT=/path/to/cuda \ - -DCMAKE_INSTALL_PREFIX=/path/to/gromacs-2020.2-deepmd -make -j -make install -``` +:::: diff --git a/doc/third-party/gromacs.md b/doc/third-party/gromacs.md index 791caeb419..d4da93a97a 100644 --- a/doc/third-party/gromacs.md +++ b/doc/third-party/gromacs.md @@ -1,146 +1,15 @@ # Running MD with GROMACS -:::{note} -See [Environment variables](../env.md) for the runtime environment variables. -::: - -## DP/MM Simulation - -This part gives a simple tutorial on how to run a DP/MM simulation for methane in water, which means using DP for methane and TIP3P for water. All relevant files can be found in `examples/methane`. - -### Topology Preparation - -Similar to QM/MM simulation, the internal interactions (including bond, angle, dihedrals, LJ, Columb) of the region described by a neural network potential (NNP) have to be **turned off**. In GROMACS, bonded interactions can be turned off by modifying `[ bonds ]`, `[ angles ]`, `[ dihedrals ]` and `[ pairs ]` sections. And LJ and Columb interactions must be turned off by `[ exclusions ]` section. - -For example, if one wants to simulate ethane in water, using DeepPotential for methane and TIP3P for water, the topology of methane should be like the following (as presented in `examples/methane/methane.itp`): - -``` -[ atomtypes ] -;name btype mass charge ptype sigma epsilon - c3 c3 0.0 0.0 A 0.339771 0.451035 - hc hc 0.0 0.0 A 0.260018 0.087027 - -[ moleculetype ] -;name nrexcl - methane 3 - -[ atoms ] -; nr type resnr residue atom cgnr charge mass - 1 c3 1 MOL C1 1 -0.1068 12.010 - 2 hc 1 MOL H1 2 0.0267 1.008 - 3 hc 1 MOL H2 3 0.0267 1.008 - 4 hc 1 MOL H3 4 0.0267 1.008 - 5 hc 1 MOL H4 5 0.0267 1.008 - -[ bonds ] -; i j func b0 kb - 1 2 5 - 1 3 5 - 1 4 5 - 1 5 5 - -[ exclusions ] -; ai aj1 aj2 aj3 aj4 - 1 2 3 4 5 - 2 1 3 4 5 - 3 1 2 4 5 - 4 1 2 3 5 - 5 1 2 3 4 -``` - -For comparison, the original topology file generated by `acpype` will be: - -``` -; methane_GMX.itp created by acpype (v: 2021-02-05T22:15:50CET) on Wed Sep 8 01:21:53 2021 - -[ atomtypes ] -;name bond_type mass charge ptype sigma epsilon Amb - c3 c3 0.00000 0.00000 A 3.39771e-01 4.51035e-01 ; 1.91 0.1078 - hc hc 0.00000 0.00000 A 2.60018e-01 8.70272e-02 ; 1.46 0.0208 - -[ moleculetype ] -;name nrexcl - methane 3 - -[ atoms ] -; nr type resi res atom cgnr charge mass ; qtot bond_type - 1 c3 1 MOL C1 1 -0.106800 12.01000 ; qtot -0.107 - 2 hc 1 MOL H1 2 0.026700 1.00800 ; qtot -0.080 - 3 hc 1 MOL H2 3 0.026700 1.00800 ; qtot -0.053 - 4 hc 1 MOL H3 4 0.026700 1.00800 ; qtot -0.027 - 5 hc 1 MOL H4 5 0.026700 1.00800 ; qtot 0.000 +::::{important} -[ bonds ] -; ai aj funct r k - 1 2 1 1.0970e-01 3.1455e+05 ; C1 - H1 - 1 3 1 1.0970e-01 3.1455e+05 ; C1 - H2 - 1 4 1 1.0970e-01 3.1455e+05 ; C1 - H3 - 1 5 1 1.0970e-01 3.1455e+05 ; C1 - H4 - -[ angles ] -; ai aj ak funct theta cth - 2 1 3 1 1.0758e+02 3.2635e+02 ; H1 - C1 - H2 - 2 1 4 1 1.0758e+02 3.2635e+02 ; H1 - C1 - H3 - 2 1 5 1 1.0758e+02 3.2635e+02 ; H1 - C1 - H4 - 3 1 4 1 1.0758e+02 3.2635e+02 ; H2 - C1 - H3 - 3 1 5 1 1.0758e+02 3.2635e+02 ; H2 - C1 - H4 - 4 1 5 1 1.0758e+02 3.2635e+02 ; H3 - C1 - H4 -``` - -### DeePMD-kit Settings - -Before running simulations, we need to tell GROMACS to use DeepPotential by setting the environment variable `GMX_DEEPMD_INPUT_JSON`: - -```bash -export GMX_DEEPMD_INPUT_JSON=input.json -``` - -Then, in your working directories, we have to write `input.json` file: - -```json -{ - "graph_file": "/path/to/graph.pb", - "type_file": "type.raw", - "index_file": "index.raw", - "lambda": 1.0, - "pbc": false -} -``` - -Here is an explanation for these settings: - -- `graph_file` : The [model file](../backend.md) generated by `dp freeze` command -- `type_file` : File to specify DP atom types (in space-separated format). Here, `type.raw` looks like - -``` -1 0 0 0 0 -``` - -- `index_file` : File containing indices of DP atoms (in space-separated format), which should be consistent with the indices' order in .gro file but **starting from zero**. Here, `index.raw` looks like - -``` -0 1 2 3 4 -``` - -- `lambda`: Optional, default 1.0. Used in alchemical calculations. -- `pbc`: Optional, default true. If true, the GROMACS periodic condition is passed to DeePMD-kit. - -### Run Simulation - -Finally, you can run GROMACS using `gmx mdrun` as usual. - -## All-atom DP Simulation +:::{deprecated} v3.2.0 +The official in-tree GROMACS patch was removed from DeePMD-kit in v3.2.0 and is no longer maintained. +::: -This part gives an example of how to simulate all atoms described by a DeepPotential with Gromacs, taking water as an example. Instead of using `[ exclusions ]` to turn off the non-bonded energies, we can simply do this by setting LJ parameters (i.e. epsilon and sigma) and partial charges to 0, as shown in `examples/water/gmx/water.top`: +:::: -``` -[ atomtypes ] -; name at.num mass charge ptype sigma epsilon -HW 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 -OW 8 16.00 0.0000 A 0.00000e+00 0.00000e+00 -``` +DeePMD-kit may still be used with GROMACS through third-party integrations maintained outside this repository. -As mentioned in the above section, `input.json` and relevant files (`index.raw`, `type.raw`) should also be created. Then, we can start the simulation under the NVT ensemble and plot the radial distribution function (RDF) by `gmx rdf` command. We can see that the RDF given by Gromacs+DP matches perfectly with LAMMPS+DP, which further provides an evidence on the validity of our simulation. -![rdf](../../examples/water/gmx/rdf.png) +For supported production workflows maintained in-tree, prefer the official [LAMMPS interface](../install/install-lammps.md) together with the [LAMMPS runtime documentation](./lammps-command.md). -However, we still recommend you run an all-atom DP simulation using LAMMPS since it is more stable and efficient. +For currently known external implementations, see [Interfaces out of DeePMD-kit](./out-of-deepmd-kit.md#third-party-gromacs-interface-to-deepmd-kit). diff --git a/doc/third-party/out-of-deepmd-kit.md b/doc/third-party/out-of-deepmd-kit.md index a04ba9741b..729a3851fd 100644 --- a/doc/third-party/out-of-deepmd-kit.md +++ b/doc/third-party/out-of-deepmd-kit.md @@ -12,6 +12,27 @@ It is also the first example to the DeePMD-kit [plugin mechanism](../development ## C/C++ interface used by other packages +### Third-party GROMACS interface to DeePMD-kit + +A third-party GROMACS interface to DeePMD-kit is available outside this repository at [HuXioAn/gromacs/tree/deepmd-oneModel](https://github.com/HuXioAn/gromacs/tree/deepmd-oneModel). It is based on the GROMACS Neural Network Potentials (NNPot) infrastructure and is described in [Enabling AI Deep Potentials for Ab Initio-quality Molecular Dynamics Simulations in GROMACS](https://arxiv.org/abs/2602.02234). + +According to that implementation and paper, this interface supports + +- DeePMD-kit inference through the C++/CUDA backend; +- multiple DeePMD model families, including `se_e2_a`, `DPA`, `DPA2`, and `DPA3`; +- hybrid workflows where DeePMD-kit is applied to selected atom groups inside a GROMACS simulation. + +The reported examples use protein-in-water systems, where DeePMD-kit is applied to the protein internal interactions while water and protein-water interactions remain classical. + +Users should also be aware of the current scope reported by the third-party project: + +- the published benchmarks enable DeePMD only in the production MD stage, not in EM/NVT/NPT; +- the reported implementation uses single-rank inference in the current GROMACS NNPot workflow; +- scalability and domain-decomposed inference are described as future optimization targets; +- some DPA3 benchmark cases run out of GPU memory on the tested hardware. + +This interface is maintained outside DeePMD-kit. Please refer to the corresponding third-party repository for installation instructions, supported GROMACS versions, and runtime details. + ### OpenMM plugin for DeePMD-kit An [OpenMM](https://github.com/openmm/openmm) plugin is provided from [JingHuangLab/openmm_deepmd_plugin](https://github.com/JingHuangLab/openmm_deepmd_plugin), written by the [Huang Lab](http://www.compbiophysics.org/) at Westlake University. diff --git a/doc/troubleshooting/installation.md b/doc/troubleshooting/installation.md index 48b06dbe0b..759dca2d6a 100644 --- a/doc/troubleshooting/installation.md +++ b/doc/troubleshooting/installation.md @@ -2,7 +2,7 @@ ## Inadequate versions of gcc/g++ -Sometimes you may use a gcc/g++ of version < 4.8. In this way, you can still compile all the parts of TensorFlow and most of the parts of DeePMD-kit, but i-PI and GROMACS plugins will be disabled automatically. Or if you have a gcc/g++ of version > 4.8, say, 7.2.0, you may choose to use it by doing +Sometimes you may use a gcc/g++ of version < 4.8. In this way, you can still compile all the parts of TensorFlow and most of the parts of DeePMD-kit, but the i-PI driver will be disabled automatically. Or if you have a gcc/g++ of version >= 4.8, say, 7.2.0, you may choose to use it by doing ```bash export CC=/path/to/gcc-7.2.0/bin/gcc diff --git a/examples/methane/index.raw b/examples/methane/index.raw deleted file mode 100644 index 926717b11d..0000000000 --- a/examples/methane/index.raw +++ /dev/null @@ -1 +0,0 @@ -0 1 2 3 4 diff --git a/examples/methane/input.json b/examples/methane/input.json deleted file mode 100644 index e148f122d2..0000000000 --- a/examples/methane/input.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "graph_file": "frozen_model.pb", - "type_file": "type.raw", - "index_file": "index.raw", - "lambda": 1.0, - "pbc": false -} diff --git a/examples/methane/lig_solv.gro b/examples/methane/lig_solv.gro deleted file mode 100644 index ae3474606e..0000000000 --- a/examples/methane/lig_solv.gro +++ /dev/null @@ -1,662 +0,0 @@ -methane_GMX.gro created by acpype (v: 2021-02-05T22:15:50CET) on Tue Sep 7 15:59:39 2021 - 659 - 1MOL C1 1 1.635 1.635 0.771 - 1MOL H1 2 1.567 1.720 0.762 - 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42SOL HW1 127 1.019 0.806 1.543 - 42SOL HW2 128 0.917 0.924 1.497 - 43SOL OW 129 0.991 0.410 1.242 - 43SOL HW1 130 0.914 0.444 1.296 - 43SOL HW2 131 0.957 0.359 1.163 - 44SOL OW 132 1.041 0.701 0.429 - 44SOL HW1 133 1.067 0.697 0.525 - 44SOL HW2 134 0.956 0.650 0.415 - 45SOL OW 135 0.076 0.811 0.789 - 45SOL HW1 136 0.175 0.799 0.798 - 45SOL HW2 137 0.052 0.906 0.810 - 46SOL OW 138 0.130 1.821 1.571 - 46SOL HW1 139 0.120 1.806 1.670 - 46SOL HW2 140 0.044 1.857 1.535 - 47SOL OW 141 0.865 0.348 0.195 - 47SOL HW1 142 0.924 0.411 0.146 - 47SOL HW2 143 0.884 0.254 0.166 - 48SOL OW 144 1.719 0.585 1.831 - 48SOL HW1 145 1.693 0.674 1.795 - 48SOL HW2 146 1.717 0.517 1.758 - 49SOL OW 147 1.362 1.144 0.545 - 49SOL HW1 148 1.445 1.115 0.497 - 49SOL HW2 149 1.313 1.211 0.489 - 50SOL OW 150 0.550 0.196 0.885 - 50SOL HW1 151 0.545 0.191 0.985 - 50SOL HW2 152 0.552 0.292 0.856 - 51SOL OW 153 1.008 1.456 0.477 - 51SOL HW1 154 0.962 1.528 0.425 - 51SOL HW2 155 1.004 1.476 0.575 - 52SOL OW 156 0.351 1.801 0.853 - 52SOL HW1 157 0.401 1.715 0.859 - 52SOL HW2 158 0.416 1.878 0.850 - 53SOL OW 159 1.795 1.066 0.873 - 53SOL HW1 160 1.733 1.051 0.797 - 53SOL HW2 161 1.743 1.077 0.958 - 54SOL OW 162 1.227 1.550 1.506 - 54SOL HW1 163 1.233 1.473 1.570 - 54SOL HW2 164 1.175 1.524 1.426 - 55SOL OW 165 0.321 0.943 0.242 - 55SOL HW1 166 0.403 0.982 0.200 - 55SOL HW2 167 0.294 0.861 0.193 - 56SOL OW 168 1.458 0.735 0.728 - 56SOL HW1 169 1.453 0.670 0.803 - 56SOL HW2 170 1.538 0.794 0.741 - 57SOL OW 171 0.461 1.266 1.727 - 57SOL HW1 172 0.411 1.267 1.641 - 57SOL HW2 173 0.398 1.248 1.803 - 58SOL OW 174 1.111 1.776 0.237 - 58SOL HW1 175 1.051 1.714 0.287 - 58SOL HW2 176 1.142 1.732 0.152 - 59SOL OW 177 0.202 0.285 1.498 - 59SOL HW1 178 0.122 0.345 1.485 - 59SOL HW2 179 0.192 0.236 1.584 - 60SOL OW 180 1.632 1.377 0.081 - 60SOL HW1 181 1.600 1.471 0.071 - 60SOL HW2 182 1.556 1.314 0.069 - 61SOL OW 183 0.464 1.743 0.323 - 61SOL HW1 184 0.497 1.782 0.409 - 61SOL HW2 185 0.540 1.736 0.258 - 62SOL OW 186 1.400 0.107 0.426 - 62SOL HW1 187 1.376 0.070 0.336 - 62SOL HW2 188 1.499 0.123 0.430 - 63SOL OW 189 0.249 1.785 1.241 - 63SOL HW1 190 0.306 1.720 1.291 - 63SOL HW2 191 0.233 1.752 1.148 - 64SOL OW 192 0.940 1.698 0.904 - 64SOL HW1 193 1.020 1.641 0.925 - 64SOL HW2 194 0.891 1.658 0.827 - 65SOL OW 195 0.382 0.700 0.480 - 65SOL HW1 196 0.427 0.610 0.477 - 65SOL HW2 197 0.288 0.689 0.513 - 66SOL OW 198 1.547 0.222 1.729 - 66SOL HW1 199 1.542 0.259 1.821 - 66SOL HW2 200 1.475 0.153 1.717 - 67SOL OW 201 0.614 0.122 0.117 - 67SOL HW1 202 0.712 0.100 0.124 - 67SOL HW2 203 0.583 0.105 0.024 - 68SOL OW 204 0.781 0.264 1.749 - 68SOL HW1 205 0.848 0.203 1.792 - 68SOL HW2 206 0.708 0.283 1.814 - 69SOL OW 207 0.888 1.514 1.195 - 69SOL HW1 208 0.865 1.489 1.101 - 69SOL HW2 209 0.949 1.445 1.234 - 70SOL OW 210 1.351 0.590 1.433 - 70SOL HW1 211 1.379 0.547 1.518 - 70SOL HW2 212 1.376 0.686 1.434 - 71SOL OW 213 0.803 1.402 0.924 - 71SOL HW1 214 0.893 1.416 0.882 - 71SOL HW2 215 0.732 1.404 0.853 - 72SOL OW 216 0.922 0.503 0.899 - 72SOL HW1 217 0.897 0.494 0.803 - 72SOL HW2 218 0.970 0.421 0.930 - 73SOL OW 219 0.539 0.064 0.512 - 73SOL HW1 220 0.458 0.065 0.570 - 73SOL HW2 221 0.542 0.147 0.457 - 74SOL OW 222 1.434 1.188 0.041 - 74SOL HW1 223 1.466 1.112 0.098 - 74SOL HW2 224 1.342 1.215 0.071 - 75SOL OW 225 0.297 0.035 0.171 - 75SOL HW1 226 0.346 0.119 0.150 - 75SOL HW2 227 0.359 -0.030 0.216 - 76SOL OW 228 0.935 0.236 0.480 - 76SOL HW1 229 0.887 0.277 0.402 - 76SOL HW2 230 1.034 0.234 0.461 - 77SOL OW 231 1.076 0.683 1.464 - 77SOL HW1 232 0.996 0.622 1.467 - 77SOL HW2 233 1.157 0.630 1.440 - 78SOL OW 234 1.227 1.570 0.793 - 78SOL HW1 235 1.248 1.644 0.728 - 78SOL HW2 236 1.295 1.570 0.866 - 79SOL OW 237 0.459 1.152 0.741 - 79SOL HW1 238 0.388 1.125 0.806 - 79SOL HW2 239 0.433 1.124 0.648 - 80SOL OW 240 1.271 1.797 0.591 - 80SOL HW1 241 1.315 1.861 0.527 - 80SOL HW2 242 1.221 1.849 0.661 - 81SOL OW 243 1.032 0.549 0.016 - 81SOL HW1 244 0.991 0.631 -0.023 - 81SOL HW2 245 1.096 0.575 0.089 - 82SOL OW 246 0.078 0.556 1.386 - 82SOL HW1 247 0.170 0.555 1.345 - 82SOL HW2 248 0.072 0.630 1.453 - 83SOL OW 249 0.561 0.222 1.147 - 83SOL HW1 250 0.599 0.138 1.184 - 83SOL HW2 251 0.473 0.241 1.191 - 84SOL OW 252 0.866 0.454 0.642 - 84SOL HW1 253 0.834 0.526 0.580 - 84SOL HW2 254 0.890 0.373 0.589 - 85SOL OW 255 1.017 0.039 0.753 - 85SOL HW1 256 0.945 0.044 0.684 - 85SOL HW2 257 0.993 -0.030 0.822 - 86SOL OW 258 1.429 1.173 0.867 - 86SOL HW1 259 1.374 1.089 0.860 - 86SOL HW2 260 1.455 1.202 0.775 - 87SOL OW 261 1.466 0.590 0.992 - 87SOL HW1 262 1.436 0.495 0.999 - 87SOL HW2 263 1.539 0.606 1.058 - 88SOL OW 264 1.857 0.833 0.377 - 88SOL HW1 265 1.899 0.769 0.441 - 88SOL HW2 266 1.819 0.782 0.299 - 89SOL OW 267 0.488 1.385 0.174 - 89SOL HW1 268 0.401 1.370 0.221 - 89SOL HW2 269 0.471 1.411 0.079 - 90SOL OW 270 1.664 1.280 0.657 - 90SOL HW1 271 1.763 1.288 0.671 - 90SOL HW2 272 1.619 1.364 0.688 - 91SOL OW 273 1.390 0.575 0.078 - 91SOL HW1 274 1.336 0.554 0.159 - 91SOL HW2 275 1.481 0.534 0.087 - 92SOL OW 276 0.527 0.256 0.328 - 92SOL HW1 277 0.554 0.197 0.253 - 92SOL HW2 278 0.527 0.351 0.297 - 93SOL OW 279 1.754 1.223 1.588 - 93SOL HW1 280 1.845 1.184 1.575 - 93SOL HW2 281 1.762 1.319 1.612 - 94SOL OW 282 1.064 1.347 1.340 - 94SOL HW1 283 0.984 1.324 1.395 - 94SOL HW2 284 1.147 1.321 1.389 - 95SOL OW 285 1.592 1.629 1.625 - 95SOL HW1 286 1.619 1.663 1.535 - 95SOL HW2 287 1.671 1.591 1.671 - 96SOL OW 288 1.111 1.195 1.100 - 96SOL HW1 289 1.071 1.239 1.181 - 96SOL HW2 290 1.070 1.232 1.017 - 97SOL OW 291 1.638 1.099 1.079 - 97SOL HW1 292 1.643 1.180 1.138 - 97SOL HW2 293 1.552 1.101 1.028 - 98SOL OW 294 0.915 0.089 1.402 - 98SOL HW1 295 0.940 0.069 1.307 - 98SOL HW2 296 0.987 0.145 1.444 - 99SOL OW 297 0.980 1.116 1.719 - 99SOL HW1 298 0.881 1.122 1.729 - 99SOL HW2 299 1.003 1.036 1.663 - 100SOL OW 300 0.705 1.050 0.368 - 100SOL HW1 301 0.691 1.057 0.467 - 100SOL HW2 302 0.789 0.999 0.350 - 101SOL OW 303 0.410 0.813 1.251 - 101SOL HW1 304 0.496 0.825 1.301 - 101SOL HW2 305 0.368 0.726 1.278 - 102SOL OW 306 1.274 0.386 1.262 - 102SOL HW1 307 1.295 0.460 1.326 - 102SOL HW2 308 1.185 0.403 1.219 - 103SOL OW 309 0.064 1.564 1.331 - 103SOL HW1 310 0.018 1.646 1.297 - 103SOL HW2 311 0.162 1.583 1.340 - 104SOL OW 312 0.367 1.100 0.501 - 104SOL HW1 313 0.360 1.183 0.445 - 104SOL HW2 314 0.371 1.020 0.441 - 105SOL OW 315 0.566 0.537 0.865 - 105SOL HW1 316 0.578 0.603 0.791 - 105SOL HW2 317 0.612 0.571 0.948 - 106SOL OW 318 1.252 1.348 0.388 - 106SOL HW1 319 1.302 1.425 0.428 - 106SOL HW2 320 1.157 1.350 0.420 - 107SOL OW 321 1.272 1.445 1.142 - 107SOL HW1 322 1.319 1.458 1.229 - 107SOL HW2 323 1.206 1.371 1.151 - 108SOL OW 324 1.582 0.639 0.472 - 108SOL HW1 325 1.551 0.700 0.545 - 108SOL HW2 326 1.632 0.691 0.403 - 109SOL OW 327 0.354 1.510 1.329 - 109SOL HW1 328 0.333 1.466 1.242 - 109SOL HW2 329 0.451 1.536 1.332 - 110SOL OW 330 0.402 0.751 1.598 - 110SOL HW1 331 0.470 0.806 1.551 - 110SOL HW2 332 0.442 0.663 1.625 - 111SOL OW 333 1.587 0.779 1.670 - 111SOL HW1 334 1.495 0.817 1.665 - 111SOL HW2 335 1.647 0.826 1.605 - 112SOL OW 336 1.013 0.105 1.770 - 112SOL HW1 337 1.019 0.190 1.718 - 112SOL HW2 338 1.045 0.029 1.713 - 113SOL OW 339 0.504 0.050 1.740 - 113SOL HW1 340 0.462 -0.007 1.670 - 113SOL HW2 341 0.438 0.119 1.772 - 114SOL OW 342 0.573 0.870 1.029 - 114SOL HW1 343 0.617 0.959 1.020 - 114SOL HW2 344 0.510 0.870 1.106 - 115SOL OW 345 1.360 0.862 1.045 - 115SOL HW1 346 1.285 0.862 0.979 - 115SOL HW2 347 1.397 0.770 1.054 - 116SOL OW 348 1.209 0.525 0.275 - 116SOL HW1 349 1.222 0.441 0.329 - 116SOL HW2 350 1.180 0.599 0.335 - 117SOL OW 351 0.307 0.213 1.231 - 117SOL HW1 352 0.284 0.250 1.321 - 117SOL HW2 353 0.277 0.118 1.225 - 118SOL OW 354 0.037 1.310 1.282 - 118SOL HW1 355 0.090 1.261 1.350 - 118SOL HW2 356 0.059 1.408 1.287 - 119SOL OW 357 0.732 0.634 1.064 - 119SOL HW1 358 0.791 0.608 0.988 - 119SOL HW2 359 0.704 0.730 1.053 - 120SOL OW 360 1.728 0.935 1.854 - 120SOL HW1 361 1.682 0.928 1.765 - 120SOL HW2 362 1.666 0.979 1.920 - 121SOL OW 363 0.307 0.063 0.618 - 121SOL HW1 364 0.296 0.157 0.651 - 121SOL HW2 365 0.302 0.000 0.695 - 122SOL OW 366 1.622 0.367 0.374 - 122SOL HW1 367 1.624 0.291 0.438 - 122SOL HW2 368 1.574 0.444 0.414 - 123SOL OW 369 1.023 0.766 0.966 - 123SOL HW1 370 1.038 0.787 1.062 - 123SOL HW2 371 0.993 0.671 0.957 - 124SOL OW 372 0.980 1.573 1.700 - 124SOL HW1 373 0.960 1.617 1.612 - 124SOL HW2 374 1.019 1.482 1.684 - 125SOL OW 375 1.859 1.518 1.605 - 125SOL HW1 376 1.873 1.545 1.510 - 125SOL HW2 377 1.942 1.540 1.658 - 126SOL OW 378 0.350 0.898 1.804 - 126SOL HW1 379 0.426 0.942 1.852 - 126SOL HW2 380 0.385 0.851 1.722 - 127SOL OW 381 1.540 0.274 0.125 - 127SOL HW1 382 1.479 0.199 0.148 - 127SOL HW2 383 1.562 0.326 0.208 - 128SOL OW 384 1.303 0.838 0.042 - 128SOL HW1 385 1.337 0.745 0.057 - 128SOL HW2 386 1.321 0.865 -0.053 - 129SOL OW 387 1.068 1.333 0.849 - 129SOL HW1 388 1.075 1.249 0.794 - 129SOL HW2 389 1.130 1.402 0.813 - 130SOL OW 390 0.319 0.810 0.949 - 130SOL HW1 391 0.412 0.846 0.954 - 130SOL HW2 392 0.313 0.725 1.001 - 131SOL OW 393 0.339 0.509 1.006 - 131SOL HW1 394 0.287 0.426 0.989 - 131SOL HW2 395 0.416 0.514 0.942 - 132SOL OW 396 1.138 0.380 1.678 - 132SOL HW1 397 1.093 0.443 1.742 - 132SOL HW2 398 1.231 0.411 1.661 - 133SOL OW 399 1.160 0.207 1.477 - 133SOL HW1 400 1.160 0.271 1.554 - 133SOL HW2 401 1.188 0.255 1.394 - 134SOL OW 402 0.008 1.326 0.200 - 134SOL HW1 403 -0.085 1.347 0.169 - 134SOL HW2 404 0.018 1.227 0.213 - 135SOL OW 405 0.088 1.801 0.927 - 135SOL HW1 406 0.046 1.715 0.900 - 135SOL HW2 407 0.182 1.804 0.893 - 136SOL OW 408 0.504 1.568 0.910 - 136SOL HW1 409 0.570 1.642 0.919 - 136SOL HW2 410 0.548 1.489 0.868 - 137SOL OW 411 1.002 0.796 1.238 - 137SOL HW1 412 1.043 0.764 1.324 - 137SOL HW2 413 0.906 0.769 1.235 - 138SOL OW 414 0.040 0.544 1.114 - 138SOL HW1 415 0.125 0.511 1.073 - 138SOL HW2 416 0.053 0.559 1.212 - 139SOL OW 417 0.189 0.520 1.722 - 139SOL HW1 418 0.248 0.480 1.652 - 139SOL HW2 419 0.131 0.591 1.681 - 140SOL OW 420 1.369 0.950 1.660 - 140SOL HW1 421 1.408 1.039 1.680 - 140SOL HW2 422 1.379 0.930 1.563 - 141SOL OW 423 0.815 0.572 0.325 - 141SOL HW1 424 0.822 0.483 0.279 - 141SOL HW2 425 0.721 0.606 0.317 - 142SOL OW 426 1.657 0.604 1.206 - 142SOL HW1 427 1.619 0.535 1.268 - 142SOL HW2 428 1.739 0.568 1.162 - 143SOL OW 429 0.252 1.564 1.744 - 143SOL HW1 430 0.222 1.621 1.820 - 143SOL HW2 431 0.245 1.467 1.770 - 144SOL OW 432 0.671 0.464 1.269 - 144SOL HW1 433 0.637 0.375 1.239 - 144SOL HW2 434 0.697 0.518 1.189 - 145SOL OW 435 0.930 1.678 1.465 - 145SOL HW1 436 0.906 1.660 1.370 - 145SOL HW2 437 0.960 1.772 1.475 - 146SOL OW 438 0.473 0.500 0.191 - 146SOL HW1 439 0.534 0.580 0.195 - 146SOL HW2 440 0.378 0.531 0.198 - 147SOL OW 441 0.159 1.137 1.466 - 147SOL HW1 442 0.181 1.076 1.542 - 147SOL HW2 443 0.169 1.088 1.380 - 148SOL OW 444 1.347 1.059 1.234 - 148SOL HW1 445 1.371 0.996 1.160 - 148SOL HW2 446 1.257 1.099 1.216 - 149SOL OW 447 1.302 0.855 0.309 - 149SOL HW1 448 1.216 0.824 0.351 - 149SOL HW2 449 1.298 0.841 0.210 - 150SOL OW 450 1.759 1.747 1.154 - 150SOL HW1 451 1.820 1.777 1.081 - 150SOL HW2 452 1.721 1.658 1.132 - 151SOL OW 453 1.252 1.731 1.128 - 151SOL HW1 454 1.336 1.736 1.074 - 151SOL HW2 455 1.229 1.635 1.146 - 152SOL OW 456 0.083 1.258 1.022 - 152SOL HW1 457 0.078 1.257 1.122 - 152SOL HW2 458 0.000 1.217 0.984 - 153SOL OW 459 0.688 1.662 1.716 - 153SOL HW1 460 0.632 1.743 1.725 - 153SOL HW2 461 0.740 1.666 1.630 - 154SOL OW 462 0.903 0.086 0.133 - 154SOL HW1 463 0.954 0.087 0.047 - 154SOL HW2 464 0.959 0.044 0.204 - 155SOL OW 465 1.726 0.135 0.523 - 155SOL HW1 466 1.799 0.118 0.456 - 155SOL HW2 467 1.695 0.048 0.561 - 156SOL OW 468 1.388 1.573 0.477 - 156SOL HW1 469 1.455 1.585 0.403 - 156SOL HW2 470 1.348 1.662 0.500 - 157SOL OW 471 0.130 1.794 1.851 - 157SOL HW1 472 0.089 1.720 1.904 - 157SOL HW2 473 0.194 1.845 1.909 - 158SOL OW 474 1.280 0.927 0.672 - 158SOL HW1 475 1.340 0.846 0.674 - 158SOL HW2 476 1.320 0.996 0.612 - 159SOL OW 477 0.830 1.273 1.422 - 159SOL HW1 478 0.825 1.306 1.517 - 159SOL HW2 479 0.744 1.292 1.376 - 160SOL OW 480 0.672 1.616 0.154 - 160SOL HW1 481 0.681 1.626 0.055 - 160SOL HW2 482 0.632 1.527 0.175 - 161SOL OW 483 1.650 1.720 1.394 - 161SOL HW1 484 1.703 1.730 1.310 - 161SOL HW2 485 1.623 1.810 1.428 - 162SOL OW 486 1.841 0.175 0.963 - 162SOL HW1 487 1.880 0.090 0.927 - 162SOL HW2 488 1.743 0.177 0.944 - 163SOL OW 489 0.263 0.326 0.720 - 163SOL HW1 490 0.184 0.377 0.686 - 163SOL HW2 491 0.254 0.311 0.818 - 164SOL OW 492 1.194 1.612 0.031 - 164SOL HW1 493 1.200 1.519 0.068 - 164SOL HW2 494 1.135 1.612 -0.049 - 165SOL OW 495 0.822 1.002 1.372 - 165SOL HW1 496 0.862 1.001 1.280 - 165SOL HW2 497 0.832 1.094 1.412 - 166SOL OW 498 0.916 0.910 0.291 - 166SOL HW1 499 0.979 0.948 0.223 - 166SOL HW2 500 0.956 0.827 0.330 - 167SOL OW 501 1.504 1.607 0.044 - 167SOL HW1 502 1.412 1.644 0.051 - 167SOL HW2 503 1.542 1.627 -0.046 - 168SOL OW 504 0.372 1.288 1.490 - 168SOL HW1 505 0.359 1.381 1.456 - 168SOL HW2 506 0.288 1.236 1.477 - 169SOL OW 507 1.614 1.292 1.289 - 169SOL HW1 508 1.674 1.295 1.369 - 169SOL HW2 509 1.539 1.356 1.302 - 170SOL OW 510 1.039 1.098 0.696 - 170SOL HW1 511 0.969 1.051 0.750 - 170SOL HW2 512 1.098 1.030 0.653 - 171SOL OW 513 1.014 0.236 0.971 - 171SOL HW1 514 1.006 0.200 0.878 - 171SOL HW2 515 1.012 0.160 1.036 - 172SOL OW 516 0.590 1.487 0.491 - 172SOL HW1 517 0.632 1.429 0.421 - 172SOL HW2 518 0.546 1.566 0.447 - 173SOL OW 519 1.709 0.385 1.381 - 173SOL HW1 520 1.782 0.454 1.385 - 173SOL HW2 521 1.737 0.310 1.322 - 174SOL OW 522 0.255 1.348 0.290 - 174SOL HW1 523 0.159 1.349 0.263 - 174SOL HW2 524 0.267 1.401 0.374 - 175SOL OW 525 0.105 1.013 1.726 - 175SOL HW1 526 0.028 0.980 1.780 - 175SOL HW2 527 0.190 0.983 1.768 - 176SOL OW 528 0.672 0.203 1.489 - 176SOL HW1 529 0.762 0.187 1.449 - 176SOL HW2 530 0.680 0.208 1.588 - 177SOL OW 531 0.075 0.345 0.033 - 177SOL HW1 532 -0.017 0.317 0.004 - 177SOL HW2 533 0.106 0.422 -0.023 - 178SOL OW 534 1.440 0.856 1.398 - 178SOL HW1 535 1.383 0.908 1.335 - 178SOL HW2 536 1.536 0.868 1.374 - 179SOL OW 537 0.072 0.166 0.318 - 179SOL HW1 538 0.055 0.249 0.264 - 179SOL HW2 539 0.162 0.129 0.296 - 180SOL OW 540 1.183 1.335 0.119 - 180SOL HW1 541 1.084 1.324 0.121 - 180SOL HW2 542 1.217 1.350 0.212 - 181SOL OW 543 0.613 0.842 1.431 - 181SOL HW1 544 0.669 0.923 1.414 - 181SOL HW2 545 0.672 0.762 1.434 - 182SOL OW 546 1.493 1.767 0.959 - 182SOL HW1 547 1.526 1.831 0.890 - 182SOL HW2 548 1.559 1.761 1.034 - 183SOL OW 549 0.716 0.565 1.708 - 183SOL HW1 550 0.735 0.630 1.782 - 183SOL HW2 551 0.776 0.485 1.717 - 184SOL OW 552 1.450 1.220 1.633 - 184SOL HW1 553 1.441 1.210 1.732 - 184SOL HW2 554 1.546 1.213 1.607 - 185SOL OW 555 0.390 1.741 1.560 - 185SOL HW1 556 0.299 1.782 1.558 - 185SOL HW2 557 0.383 1.647 1.592 - 186SOL OW 558 1.674 0.883 1.254 - 186SOL HW1 559 1.647 0.794 1.217 - 186SOL HW2 560 1.675 0.951 1.181 - 187SOL OW 561 1.225 0.325 0.449 - 187SOL HW1 562 1.290 0.251 0.438 - 187SOL HW2 563 1.245 0.375 0.533 - 188SOL OW 564 0.594 0.745 0.652 - 188SOL HW1 565 0.644 0.830 0.633 - 188SOL HW2 566 0.506 0.747 0.604 - 189SOL OW 567 1.777 0.342 1.642 - 189SOL HW1 568 1.760 0.373 1.548 - 189SOL HW2 569 1.693 0.305 1.680 - 190SOL OW 570 1.730 0.934 1.517 - 190SOL HW1 571 1.768 1.025 1.532 - 190SOL HW2 572 1.722 0.917 1.418 - 191SOL OW 573 0.859 1.374 0.016 - 191SOL HW1 574 0.813 1.389 0.104 - 191SOL HW2 575 0.903 1.459 -0.014 - 192SOL OW 576 0.661 1.790 0.953 - 192SOL HW1 577 0.615 1.878 0.940 - 192SOL HW2 578 0.760 1.802 0.946 - 193SOL OW 579 0.859 0.956 0.861 - 193SOL HW1 580 0.913 0.887 0.909 - 193SOL HW2 581 0.827 1.025 0.927 - 194SOL OW 582 1.083 0.984 0.087 - 194SOL HW1 583 1.060 1.037 0.005 - 194SOL HW2 584 1.164 0.928 0.068 - 195SOL OW 585 0.221 1.314 1.844 - 195SOL HW1 586 0.156 1.241 1.823 - 195SOL HW2 587 0.225 1.328 1.942 - 196SOL OW 588 0.079 1.240 0.653 - 196SOL HW1 589 0.078 1.193 0.741 - 196SOL HW2 590 0.161 1.212 0.602 - 197SOL OW 591 0.672 1.391 1.624 - 197SOL HW1 592 0.594 1.341 1.662 - 197SOL HW2 593 0.669 1.486 1.655 - 198SOL OW 594 1.824 0.192 1.227 - 198SOL HW1 595 1.820 0.102 1.271 - 198SOL HW2 596 1.827 0.181 1.128 - 199SOL OW 597 0.428 0.424 0.520 - 199SOL HW1 598 0.458 0.352 0.458 - 199SOL HW2 599 0.389 0.384 0.603 - 200SOL OW 600 1.705 1.487 1.104 - 200SOL HW1 601 1.612 1.462 1.077 - 200SOL HW2 602 1.731 1.437 1.186 - 201SOL OW 603 0.317 0.547 1.280 - 201SOL HW1 604 0.355 0.488 1.352 - 201SOL HW2 605 0.357 0.521 1.192 - 202SOL OW 606 0.812 1.586 0.687 - 202SOL HW1 607 0.844 1.596 0.593 - 202SOL HW2 608 0.733 1.524 0.689 - 203SOL OW 609 1.424 0.214 1.112 - 203SOL HW1 610 1.476 0.149 1.167 - 203SOL HW2 611 1.375 0.277 1.173 - 204SOL OW 612 1.001 0.034 1.154 - 204SOL HW1 613 0.938 -0.038 1.123 - 204SOL HW2 614 1.094 -0.002 1.154 - 205SOL OW 615 0.770 1.330 0.301 - 205SOL HW1 616 0.724 1.243 0.318 - 205SOL HW2 617 0.861 1.327 0.342 - 206SOL OW 618 0.618 1.567 1.284 - 206SOL HW1 619 0.613 1.649 1.341 - 206SOL HW2 620 0.707 1.564 1.239 - 207SOL OW 621 1.352 0.052 0.168 - 207SOL HW1 622 1.387 0.011 0.084 - 207SOL HW2 623 1.262 0.014 0.188 - 208SOL OW 624 1.300 0.453 0.691 - 208SOL HW1 625 1.241 0.533 0.695 - 208SOL HW2 626 1.315 0.418 0.784 - 209SOL OW 627 1.593 0.221 0.882 - 209SOL HW1 628 1.509 0.220 0.936 - 209SOL HW2 629 1.595 0.304 0.826 - 210SOL OW 630 0.039 1.077 0.300 - 210SOL HW1 631 0.138 1.066 0.291 - 210SOL HW2 632 -0.001 0.991 0.332 - 211SOL OW 633 0.875 1.646 0.337 - 211SOL HW1 634 0.798 1.611 0.283 - 211SOL HW2 635 0.843 1.717 0.399 - 212SOL OW 636 0.297 1.897 2.033 - 212SOL HW1 637 0.346 1.981 2.012 - 212SOL HW2 638 0.359 1.832 2.078 - 213SOL OW 639 0.903 1.948 1.995 - 213SOL HW1 640 0.954 1.949 1.909 - 213SOL HW2 641 0.959 1.906 2.066 - 214SOL OW 642 1.889 1.596 1.979 - 214SOL HW1 643 1.870 1.500 2.000 - 214SOL HW2 644 1.856 1.654 2.054 - 215SOL OW 645 2.183 0.943 2.104 - 215SOL HW1 646 2.265 0.982 2.062 - 215SOL HW2 647 2.156 0.861 2.055 - 216SOL OW 648 1.934 0.166 2.180 - 216SOL HW1 649 1.917 0.249 2.126 - 216SOL HW2 650 2.024 0.129 2.158 - 217SOL OW 651 2.064 2.147 1.498 - 217SOL HW1 652 1.984 2.207 1.485 - 217SOL HW2 653 2.054 2.098 1.584 - 218SOL OW 654 2.169 1.925 0.618 - 218SOL HW1 655 2.158 2.019 0.651 - 218SOL HW2 656 2.164 1.862 0.695 - 219SOL OW 657 1.937 2.207 1.895 - 219SOL HW1 658 1.845 2.179 1.866 - 219SOL HW2 659 1.968 2.284 1.839 - 2.00000 2.00000 2.00000 diff --git a/examples/methane/md.mdp b/examples/methane/md.mdp deleted file mode 100755 index 1c8bded8af..0000000000 --- a/examples/methane/md.mdp +++ /dev/null @@ -1,56 +0,0 @@ -; TI/FEP mdp template for solution -; Note: this is for Gromacs 2016 and later -integrator = sd -ld-seed = -1 -bd-fric = 0 -dt = 0.001 -nsteps = 100 -nstcomm = 5 - -nstxout = 5 -nstvout = 0 -nstfout = 0 -nstlog = 5 -nstenergy = 5 -nstxout-compressed = 0 - -tcoupl = no -nsttcouple = 10 -tc_grps = System -tau_t = 0.2 -ref_t = 298 - -constraints = h-bonds -constraint_algorithm = lincs -lincs_order = 4 -lincs_warnangle = 30 - -comm-mode = Linear - -cutoff-scheme = verlet -nstlist = 80 -ns_type = grid -pbc = xyz -rlist = 0.8 - -coulombtype = pme -coulomb-modifier = none -rcoulomb = 0.8 -fourierspacing = 0.1 -pme_order = 4 -ewald_rtol = 1e-05 - -vdwtype = cut-off -vdw-modifier = none -rvdw = 0.8 -DispCorr = AllEnerPres - -pcoupl = Parrinello-Rahman -pcoupltype = isotropic -tau_p = 5.0 -compressibility = 4.5e-05 -ref_p = 1.0 -refcoord-scaling = com - -gen-vel = yes -continuation = no diff --git a/examples/methane/methane.itp b/examples/methane/methane.itp deleted file mode 100644 index 8ba0f0e4b2..0000000000 --- a/examples/methane/methane.itp +++ /dev/null @@ -1,31 +0,0 @@ -[ atomtypes ] -;name btype mass charge ptype sigma epsilon - c3 c3 0.0 0.0 A 0.339771 0.451035 - hc hc 0.0 0.0 A 0.260018 0.087027 - -[ moleculetype ] -;name nrexcl - methane 3 - -[ atoms ] -; nr type resnr residue atom cgnr charge mass - 1 c3 1 MOL C1 1 -0.1068 12.010 - 2 hc 1 MOL H1 2 0.0267 1.008 - 3 hc 1 MOL H2 3 0.0267 1.008 - 4 hc 1 MOL H3 4 0.0267 1.008 - 5 hc 1 MOL H4 5 0.0267 1.008 - -[ bonds ] -; i j func b0 kb - 1 2 5 - 1 3 5 - 1 4 5 - 1 5 5 - -[ exclusions ] -; ai aj1 aj2 aj3 aj4 - 1 2 3 4 5 - 2 1 3 4 5 - 3 1 2 4 5 - 4 1 2 3 5 - 5 1 2 3 4 diff --git a/examples/methane/run.sh b/examples/methane/run.sh deleted file mode 100644 index 042fed8709..0000000000 --- a/examples/methane/run.sh +++ /dev/null @@ -1,4 +0,0 @@ -#!/bin/bash -gmx_mpi grompp -f md.mdp -c lig_solv.gro -p topol.top -o md.tpr -maxwarn 3 -export GMX_DEEPMD_INPUT_JSON=input.json -gmx_mpi mdrun -deffnm md diff --git a/examples/methane/topol.top b/examples/methane/topol.top deleted file mode 100644 index c61cbd8aad..0000000000 --- a/examples/methane/topol.top +++ /dev/null @@ -1,15 +0,0 @@ -#include "amber99sb.ff/forcefield.itp" - -; Include methane_GMX.itp topology -#include "methane.itp" - -; Include water topology -#include "amber99sb.ff/tip3p.itp" - -[ system ] -methane in water - -[ molecules ] -; Compound nmols -methane 1 -SOL 218 diff --git a/examples/methane/type.raw b/examples/methane/type.raw deleted file mode 100644 index 3900d20987..0000000000 --- a/examples/methane/type.raw +++ /dev/null @@ -1 +0,0 @@ -1 0 0 0 0 diff --git a/examples/water/gmx/index.raw b/examples/water/gmx/index.raw deleted file mode 100644 index cddafdfed3..0000000000 --- a/examples/water/gmx/index.raw +++ /dev/null @@ -1 +0,0 @@ -0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 diff --git a/examples/water/gmx/input.json b/examples/water/gmx/input.json deleted file mode 100644 index 070c9f12d7..0000000000 --- a/examples/water/gmx/input.json +++ /dev/null @@ -1,6 +0,0 @@ -{ - "graph_file": "frozen_model.pb", - "type_file": "type.raw", - "index_file": "index.raw", - "lambda": 1.0 -} diff --git a/examples/water/gmx/md.mdp b/examples/water/gmx/md.mdp deleted file mode 100755 index 2cd3e2a592..0000000000 --- a/examples/water/gmx/md.mdp +++ /dev/null @@ -1,48 +0,0 @@ -integrator = md -ld-seed = -1 -bd-fric = 0 -dt = 0.0005 -nsteps = 1000000 -nstcomm = 100 - -nstxout = 100 ; != nstdhdl (in case of -rerun) -nstvout = 0 -nstfout = 0 -nstlog = 0 -nstenergy = 100 -nstxout-compressed = 0 - -tcoupl = nose-hoover -nsttcouple = 10 -tc_grps = System -tau_t = 0.5 -ref_t = 298.0 - -constraints = none -constraint_algorithm = Lincs -lincs_order = 4 -lincs_warnangle = 30 - -comm-mode = Linear - -cutoff-scheme = Verlet -nstlist = 10 -ns_type = grid -pbc = xyz -rlist = 0.8 - -coulombtype = cutoff -coulomb-modifier = none -rcoulomb = 0.8 -fourierspacing = 0.1 -pme_order = 4 -ewald_rtol = 1.0E-5 - -vdwtype = cut-off -vdw-modifier = none -rvdw = 0.8 -DispCorr = AllEnerPres - -pcoupl = no - -gen-vel = yes diff --git a/examples/water/gmx/md.sh b/examples/water/gmx/md.sh deleted file mode 100755 index 0053261cfb..0000000000 --- a/examples/water/gmx/md.sh +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/bash -export GMX_DEEPMD_INPUT_JSON=input.json -gmx_mpi grompp -f md.mdp -c water.gro -p water.top -o md.tpr -maxwarn 3 -gmx_mpi mdrun -deffnm md -gmx_mpi rdf -f md.trr -s md.tpr -o md_rdf.xvg -ref "name OW" -sel "name OW" diff --git a/examples/water/gmx/rdf.png b/examples/water/gmx/rdf.png deleted file mode 100644 index abe8f1fdb9..0000000000 Binary files a/examples/water/gmx/rdf.png and /dev/null differ diff --git a/examples/water/gmx/type.raw b/examples/water/gmx/type.raw deleted file mode 100644 index f8e54eb171..0000000000 --- a/examples/water/gmx/type.raw +++ /dev/null @@ -1 +0,0 @@ -0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 diff --git a/examples/water/gmx/water.gro b/examples/water/gmx/water.gro deleted file mode 100644 index 5b365e3ba0..0000000000 --- a/examples/water/gmx/water.gro +++ /dev/null @@ -1,771 +0,0 @@ -lw_256.pdb -768 - 1SOL OW 1 0.688 0.269 0.813 - 1SOL HW1 2 0.711 0.197 0.878 - 1SOL HW2 3 0.673 0.351 0.863 - 2SOL OW 4 1.194 0.162 0.823 - 2SOL HW1 5 1.107 0.131 0.843 - 2SOL HW2 6 1.194 0.194 0.732 - 3SOL OW 7 0.218 1.736 0.871 - 3SOL HW1 8 0.248 1.725 0.968 - 3SOL HW2 9 0.126 1.767 0.876 - 4SOL OW 10 0.024 1.133 0.467 - 4SOL HW1 11 0.054 1.159 0.382 - 4SOL HW2 12 0.099 1.132 0.526 - 5SOL OW 13 0.569 0.801 -0.014 - 5SOL HW1 14 0.631 0.776 0.059 - 5SOL HW2 15 0.569 0.899 -0.034 - 6SOL OW 16 0.089 0.773 0.648 - 6SOL HW1 17 0.019 0.834 0.682 - 6SOL HW2 18 0.109 0.708 0.718 - 7SOL OW 19 1.735 0.616 0.112 - 7SOL HW1 20 1.680 0.610 0.034 - 7SOL HW2 21 1.799 0.537 0.107 - 8SOL OW 22 1.252 1.097 1.469 - 8SOL HW1 23 1.201 1.173 1.424 - 8SOL HW2 24 1.315 1.067 1.406 - 9SOL OW 25 0.941 0.010 0.824 - 9SOL HW1 26 0.929 0.022 0.723 - 9SOL HW2 27 0.855 0.020 0.865 - 10SOL OW 28 0.063 1.590 0.261 - 10SOL HW1 29 -0.015 1.648 0.268 - 10SOL HW2 30 0.037 1.521 0.193 - 11SOL OW 31 0.143 0.347 1.659 - 11SOL HW1 32 0.054 0.315 1.684 - 11SOL HW2 33 0.193 0.309 1.739 - 12SOL OW 34 0.356 0.607 1.341 - 12SOL HW1 35 0.296 0.601 1.411 - 12SOL HW2 36 0.396 0.694 1.344 - 13SOL OW 37 1.354 1.718 1.183 - 13SOL HW1 38 1.278 1.769 1.146 - 13SOL HW2 39 1.377 1.754 1.267 - 14SOL OW 40 1.613 0.478 0.730 - 14SOL HW1 41 1.590 0.424 0.812 - 14SOL HW2 42 1.659 0.559 0.759 - 15SOL OW 43 0.409 1.565 1.546 - 15SOL HW1 44 0.365 1.520 1.472 - 15SOL HW2 45 0.497 1.527 1.544 - 16SOL OW 46 1.734 0.691 0.858 - 16SOL HW1 47 1.789 0.769 0.826 - 16SOL HW2 48 1.642 0.726 0.862 - 17SOL OW 49 0.937 0.449 0.917 - 17SOL HW1 50 0.949 0.380 0.982 - 17SOL HW2 51 0.847 0.482 0.912 - 18SOL OW 52 0.722 1.472 1.516 - 18SOL HW1 53 0.748 1.566 1.515 - 18SOL HW2 54 0.811 1.435 1.537 - 19SOL OW 55 0.202 1.975 0.060 - 19SOL HW1 56 0.276 1.915 0.049 - 19SOL HW2 57 0.152 1.951 0.136 - 20SOL OW 58 1.578 0.584 0.324 - 20SOL HW1 59 1.657 0.593 0.262 - 20SOL HW2 60 1.590 0.648 0.396 - 21SOL OW 61 1.294 0.324 1.015 - 21SOL HW1 62 1.262 0.267 0.938 - 21SOL HW2 63 1.264 0.413 1.003 - 22SOL OW 64 0.305 0.749 0.035 - 22SOL HW1 65 0.400 0.762 0.021 - 22SOL HW2 66 0.299 0.722 0.125 - 23SOL OW 67 0.291 1.606 0.091 - 23SOL HW1 68 0.359 1.550 0.142 - 23SOL HW2 69 0.218 1.615 0.154 - 24SOL OW 70 1.493 0.076 0.750 - 24SOL HW1 71 1.436 0.153 0.728 - 24SOL HW2 72 1.423 0.010 0.770 - 25SOL OW 73 1.226 0.603 0.935 - 25SOL HW1 74 1.205 0.696 0.955 - 25SOL HW2 75 1.136 0.570 0.944 - 26SOL OW 76 1.438 1.068 0.255 - 26SOL HW1 77 1.401 1.116 0.180 - 26SOL HW2 78 1.538 1.051 0.242 - 27SOL OW 79 0.290 1.754 0.500 - 27SOL HW1 80 0.308 1.831 0.555 - 27SOL HW2 81 0.374 1.719 0.462 - 28SOL OW 82 1.627 1.220 1.021 - 28SOL HW1 83 1.724 1.206 1.038 - 28SOL HW2 84 1.585 1.214 1.107 - 29SOL OW 85 0.252 1.745 1.159 - 29SOL HW1 86 0.273 1.673 1.213 - 29SOL HW2 87 0.331 1.799 1.165 - 30SOL OW 88 0.426 1.312 1.800 - 30SOL HW1 89 0.446 1.292 1.709 - 30SOL HW2 90 0.506 1.354 1.833 - 31SOL OW 91 0.844 0.274 1.561 - 31SOL HW1 92 0.826 0.328 1.642 - 31SOL HW2 93 0.765 0.213 1.573 - 32SOL OW 94 1.254 0.446 1.284 - 32SOL HW1 95 1.343 0.444 1.332 - 32SOL HW2 96 1.271 0.404 1.195 - 33SOL OW 97 1.000 1.155 1.767 - 33SOL HW1 98 1.067 1.154 1.839 - 33SOL HW2 99 1.021 1.075 1.716 - 34SOL OW 100 0.123 1.162 0.237 - 34SOL HW1 101 0.120 1.079 0.193 - 34SOL HW2 102 0.100 1.235 0.177 - 35SOL OW 103 0.701 1.396 1.259 - 35SOL HW1 104 0.708 1.397 1.356 - 35SOL HW2 105 0.606 1.362 1.226 - 36SOL OW 106 0.570 0.117 0.160 - 36SOL HW1 107 0.636 0.171 0.207 - 36SOL HW2 108 0.592 0.025 0.181 - 37SOL OW 109 0.682 1.157 1.523 - 37SOL HW1 110 0.594 1.194 1.532 - 37SOL HW2 111 0.745 1.224 1.565 - 38SOL OW 112 0.570 0.545 1.493 - 38SOL HW1 113 0.481 0.589 1.467 - 38SOL HW2 114 0.601 0.582 1.580 - 39SOL OW 115 0.879 0.069 0.586 - 39SOL HW1 116 0.938 0.020 0.526 - 39SOL HW2 117 0.864 0.158 0.546 - 40SOL OW 118 1.388 1.301 1.687 - 40SOL HW1 119 1.360 1.213 1.671 - 40SOL HW2 120 1.467 1.305 1.624 - 41SOL OW 121 0.399 0.218 0.761 - 41SOL HW1 122 0.385 0.267 0.666 - 41SOL HW2 123 0.494 0.223 0.773 - 42SOL OW 124 0.037 1.500 1.087 - 42SOL HW1 125 0.006 1.534 1.176 - 42SOL HW2 126 -0.031 1.528 1.031 - 43SOL OW 127 1.429 0.103 1.216 - 43SOL HW1 128 1.331 0.128 1.212 - 43SOL HW2 129 1.464 0.155 1.291 - 44SOL OW 130 1.892 0.735 1.396 - 44SOL HW1 131 1.951 0.691 1.454 - 44SOL HW2 132 1.877 0.826 1.434 - 45SOL OW 133 1.379 0.800 0.584 - 45SOL HW1 134 1.330 0.877 0.609 - 45SOL HW2 135 1.363 0.798 0.490 - 46SOL OW 136 0.242 1.158 0.618 - 46SOL HW1 137 0.295 1.231 0.590 - 46SOL HW2 138 0.291 1.074 0.621 - 47SOL OW 139 0.625 0.469 0.989 - 47SOL HW1 140 0.677 0.546 1.017 - 47SOL HW2 141 0.560 0.458 1.065 - 48SOL OW 142 1.651 0.757 0.552 - 48SOL HW1 143 1.563 0.784 0.585 - 48SOL HW2 144 1.686 0.843 0.526 - 49SOL OW 145 0.046 0.124 0.569 - 49SOL HW1 146 -0.035 0.116 0.620 - 49SOL HW2 147 0.124 0.099 0.631 - 50SOL OW 148 0.106 1.936 0.325 - 50SOL HW1 149 0.071 1.996 0.399 - 50SOL HW2 150 0.164 1.863 0.357 - 51SOL OW 151 0.913 0.282 1.132 - 51SOL HW1 152 0.928 0.328 1.220 - 51SOL HW2 153 0.831 0.242 1.162 - 52SOL OW 154 0.932 0.803 0.888 - 52SOL HW1 155 0.937 0.738 0.811 - 52SOL HW2 156 1.018 0.819 0.929 - 53SOL OW 157 0.983 0.426 1.360 - 53SOL HW1 158 0.975 0.392 1.449 - 53SOL HW2 159 1.083 0.445 1.350 - 54SOL OW 160 1.036 1.771 1.388 - 54SOL HW1 161 1.023 1.866 1.418 - 54SOL HW2 162 1.118 1.743 1.432 - 55SOL OW 163 0.834 1.911 1.753 - 55SOL HW1 164 0.910 1.960 1.790 - 55SOL HW2 165 0.774 1.968 1.709 - 56SOL OW 166 1.587 1.493 1.288 - 56SOL HW1 167 1.608 1.455 1.375 - 56SOL HW2 168 1.513 1.439 1.264 - 57SOL OW 169 0.545 0.221 1.864 - 57SOL HW1 170 0.553 0.153 1.938 - 57SOL HW2 171 0.448 0.245 1.877 - 58SOL OW 172 0.565 0.504 0.253 - 58SOL HW1 173 0.483 0.473 0.299 - 58SOL HW2 174 0.611 0.430 0.224 - 59SOL OW 175 1.280 1.446 1.204 - 59SOL HW1 176 1.210 1.419 1.270 - 59SOL HW2 177 1.292 1.544 1.208 - 60SOL OW 178 0.613 1.319 0.909 - 60SOL HW1 179 0.709 1.325 0.911 - 60SOL HW2 180 0.602 1.233 0.867 - 61SOL OW 181 0.981 0.365 -0.023 - 61SOL HW1 182 0.993 0.359 0.076 - 61SOL HW2 183 0.892 0.392 -0.052 - 62SOL OW 184 0.872 1.348 0.053 - 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82SOL HW1 245 0.136 0.514 1.593 - 82SOL HW2 246 0.200 0.659 1.612 - 83SOL OW 247 1.552 0.966 1.566 - 83SOL HW1 248 1.641 0.960 1.526 - 83SOL HW2 249 1.491 0.968 1.488 - 84SOL OW 250 0.641 0.114 1.645 - 84SOL HW1 251 0.566 0.072 1.594 - 84SOL HW2 252 0.590 0.141 1.720 - 85SOL OW 253 0.565 1.650 1.180 - 85SOL HW1 254 0.626 1.583 1.216 - 85SOL HW2 255 0.566 1.722 1.248 - 86SOL OW 256 0.804 1.612 0.944 - 86SOL HW1 257 0.710 1.631 0.942 - 86SOL HW2 258 0.832 1.626 1.035 - 87SOL OW 259 0.537 1.705 0.424 - 87SOL HW1 260 0.583 1.617 0.447 - 87SOL HW2 261 0.565 1.777 0.495 - 88SOL OW 262 1.140 0.133 1.212 - 88SOL HW1 263 1.080 0.200 1.181 - 88SOL HW2 264 1.109 0.100 1.299 - 89SOL OW 265 1.700 0.173 0.143 - 89SOL HW1 266 1.677 0.181 0.240 - 89SOL HW2 267 1.768 0.246 0.134 - 90SOL OW 268 1.255 1.961 1.641 - 90SOL HW1 269 1.267 1.969 1.734 - 90SOL HW2 270 1.263 1.856 1.627 - 91SOL OW 271 0.217 1.044 1.516 - 91SOL HW1 272 0.149 1.077 1.451 - 91SOL HW2 273 0.165 1.022 1.595 - 92SOL OW 274 0.055 0.648 0.430 - 92SOL HW1 275 0.063 0.710 0.516 - 92SOL HW2 276 0.059 0.555 0.468 - 93SOL OW 277 0.636 1.402 0.623 - 93SOL HW1 278 0.694 1.479 0.642 - 93SOL HW2 279 0.615 1.355 0.706 - 94SOL OW 280 1.269 0.044 -0.020 - 94SOL HW1 281 1.177 0.068 -0.024 - 94SOL HW2 282 1.267 -0.024 0.050 - 95SOL OW 283 0.445 1.448 0.252 - 95SOL HW1 284 0.415 1.451 0.346 - 95SOL HW2 285 0.547 1.457 0.258 - 96SOL OW 286 0.006 1.531 1.663 - 96SOL HW1 287 0.029 1.619 1.611 - 96SOL HW2 288 0.070 1.514 1.733 - 97SOL OW 289 0.759 0.691 1.058 - 97SOL HW1 290 0.778 0.681 1.149 - 97SOL HW2 291 0.838 0.735 1.025 - 98SOL OW 292 1.617 1.353 1.509 - 98SOL HW1 293 1.643 1.265 1.471 - 98SOL HW2 294 1.662 1.360 1.597 - 99SOL OW 295 1.348 1.807 0.812 - 99SOL HW1 296 1.292 1.826 0.892 - 99SOL HW2 297 1.280 1.809 0.744 - 100SOL OW 298 0.756 0.274 0.246 - 100SOL HW1 299 0.847 0.243 0.209 - 100SOL HW2 300 0.772 0.306 0.339 - 101SOL OW 301 1.924 1.413 0.731 - 101SOL HW1 302 1.979 1.475 0.678 - 101SOL HW2 303 1.876 1.464 0.797 - 102SOL OW 304 0.684 0.099 1.251 - 102SOL HW1 305 0.678 0.021 1.310 - 102SOL HW2 306 0.672 0.181 1.302 - 103SOL OW 307 0.425 0.002 1.523 - 103SOL HW1 308 0.362 0.077 1.486 - 103SOL HW2 309 0.389 -0.049 1.591 - 104SOL OW 310 0.679 1.743 1.911 - 104SOL HW1 311 0.729 1.812 1.867 - 104SOL HW2 312 0.709 1.647 1.901 - 105SOL OW 313 1.685 1.405 0.123 - 105SOL HW1 314 1.629 1.337 0.073 - 105SOL HW2 315 1.643 1.491 0.103 - 106SOL OW 316 0.675 1.468 1.822 - 106SOL HW1 317 0.727 1.431 1.895 - 106SOL HW2 318 0.734 1.473 1.743 - 107SOL OW 319 1.267 1.324 0.953 - 107SOL HW1 320 1.282 1.375 1.037 - 107SOL HW2 321 1.337 1.355 0.890 - 108SOL OW 322 1.608 1.748 1.070 - 108SOL HW1 323 1.514 1.742 1.102 - 108SOL HW2 324 1.622 1.846 1.059 - 109SOL OW 325 0.194 1.145 1.823 - 109SOL HW1 326 0.171 1.074 1.889 - 109SOL HW2 327 0.242 1.212 1.873 - 110SOL OW 328 1.856 0.260 1.798 - 110SOL HW1 329 1.790 0.250 1.725 - 110SOL HW2 330 1.897 0.170 1.809 - 111SOL OW 331 0.823 1.011 0.766 - 111SOL HW1 332 0.855 0.965 0.686 - 111SOL HW2 333 0.853 0.941 0.823 - 112SOL OW 334 0.787 0.618 1.329 - 112SOL HW1 335 0.711 0.587 1.383 - 112SOL HW2 336 0.855 0.553 1.343 - 113SOL OW 337 1.170 0.852 1.029 - 113SOL HW1 338 1.198 0.847 1.124 - 113SOL HW2 339 1.212 0.929 0.987 - 114SOL OW 340 0.360 1.389 0.532 - 114SOL HW1 341 0.458 1.399 0.545 - 114SOL HW2 342 0.327 1.444 0.602 - 115SOL OW 343 1.488 1.702 1.448 - 115SOL HW1 344 1.570 1.735 1.499 - 115SOL HW2 345 1.520 1.626 1.401 - 116SOL OW 346 1.649 1.123 1.276 - 116SOL HW1 347 1.574 1.067 1.283 - 116SOL HW2 348 1.708 1.072 1.219 - 117SOL OW 349 1.753 0.057 0.695 - 117SOL HW1 350 1.782 0.140 0.745 - 117SOL HW2 351 1.657 0.055 0.701 - 118SOL OW 352 1.873 0.956 0.766 - 118SOL HW1 353 1.936 1.024 0.807 - 118SOL HW2 354 1.806 0.997 0.711 - 119SOL OW 355 1.655 0.149 0.426 - 119SOL HW1 356 1.596 0.222 0.452 - 119SOL HW2 357 1.724 0.164 0.489 - 120SOL OW 358 1.210 0.789 1.288 - 120SOL HW1 359 1.121 0.827 1.309 - 120SOL HW2 360 1.216 0.694 1.278 - 121SOL OW 361 1.768 1.290 0.541 - 121SOL HW1 362 1.858 1.250 0.509 - 121SOL HW2 363 1.788 1.343 0.620 - 122SOL OW 364 0.829 1.074 1.267 - 122SOL HW1 365 0.791 1.109 1.356 - 122SOL HW2 366 0.875 1.148 1.223 - 123SOL OW 367 0.036 -0.003 0.992 - 123SOL HW1 368 -0.012 -0.028 0.906 - 123SOL HW2 369 -0.019 0.057 1.043 - 124SOL OW 370 1.028 0.081 1.471 - 124SOL HW1 371 1.098 0.072 1.537 - 124SOL HW2 372 0.959 0.139 1.519 - 125SOL OW 373 0.271 1.382 1.033 - 125SOL HW1 374 0.191 1.429 1.056 - 125SOL HW2 375 0.237 1.290 1.020 - 126SOL OW 376 1.555 0.372 0.950 - 126SOL HW1 377 1.459 0.378 0.979 - 126SOL HW2 378 1.568 0.277 0.967 - 127SOL OW 379 1.052 0.569 0.373 - 127SOL HW1 380 1.032 0.647 0.319 - 127SOL HW2 381 1.124 0.600 0.425 - 128SOL OW 382 0.183 0.534 0.762 - 128SOL HW1 383 0.279 0.552 0.758 - 128SOL HW2 384 0.163 0.513 0.857 - 129SOL OW 385 0.927 1.602 0.405 - 129SOL HW1 386 0.847 1.557 0.373 - 129SOL HW2 387 0.930 1.601 0.504 - 130SOL OW 388 1.340 0.255 0.235 - 130SOL HW1 389 1.396 0.222 0.169 - 130SOL HW2 390 1.344 0.347 0.211 - 131SOL OW 391 0.340 0.194 0.287 - 131SOL HW1 392 0.293 0.110 0.302 - 131SOL HW2 393 0.414 0.170 0.220 - 132SOL OW 394 1.812 0.154 1.189 - 132SOL HW1 395 1.835 0.248 1.201 - 132SOL HW2 396 1.752 0.150 1.117 - 133SOL OW 397 0.058 1.775 1.556 - 133SOL HW1 398 0.141 1.794 1.614 - 133SOL HW2 399 0.076 1.817 1.467 - 134SOL OW 400 1.797 1.604 0.924 - 134SOL HW1 401 1.814 1.687 0.871 - 134SOL HW2 402 1.720 1.630 0.988 - 135SOL OW 403 1.109 1.331 0.656 - 135SOL HW1 404 1.190 1.279 0.665 - 135SOL HW2 405 1.078 1.303 0.563 - 136SOL OW 406 0.822 1.721 1.552 - 136SOL HW1 407 0.886 1.735 1.486 - 136SOL HW2 408 0.837 1.788 1.624 - 137SOL OW 409 1.558 0.791 1.154 - 137SOL HW1 410 1.509 0.758 1.077 - 137SOL HW2 411 1.640 0.825 1.115 - 138SOL OW 412 1.030 1.872 0.422 - 138SOL HW1 413 1.115 1.860 0.468 - 138SOL HW2 414 0.996 1.782 0.408 - 139SOL OW 415 0.273 0.267 1.887 - 139SOL HW1 416 0.226 0.193 1.932 - 139SOL HW2 417 0.252 0.340 1.955 - 140SOL OW 418 0.929 1.312 1.157 - 140SOL HW1 419 0.934 1.305 1.063 - 140SOL HW2 420 0.843 1.355 1.174 - 141SOL OW 421 1.438 0.203 1.481 - 141SOL HW1 422 1.363 0.158 1.525 - 141SOL HW2 423 1.457 0.294 1.497 - 142SOL OW 424 1.489 1.868 0.409 - 142SOL HW1 425 1.530 1.952 0.424 - 142SOL HW2 426 1.560 1.802 0.424 - 143SOL OW 427 0.408 1.814 -0.006 - 143SOL HW1 428 0.381 1.730 0.031 - 143SOL HW2 429 0.506 1.800 -0.024 - 144SOL OW 430 0.269 1.474 1.345 - 144SOL HW1 431 0.333 1.413 1.310 - 144SOL HW2 432 0.182 1.423 1.360 - 145SOL OW 433 1.811 0.919 0.414 - 145SOL HW1 434 1.861 0.867 0.343 - 145SOL HW2 435 1.880 0.994 0.431 - 146SOL OW 436 1.838 0.996 1.535 - 146SOL HW1 437 1.813 1.052 1.602 - 146SOL HW2 438 1.880 1.048 1.463 - 147SOL OW 439 1.817 1.817 0.274 - 147SOL HW1 440 1.776 1.857 0.201 - 147SOL HW2 441 1.906 1.867 0.288 - 148SOL OW 442 1.261 1.063 0.877 - 148SOL HW1 443 1.359 1.053 0.857 - 148SOL HW2 444 1.257 1.149 0.931 - 149SOL OW 445 1.036 1.732 0.861 - 149SOL HW1 446 0.994 1.828 0.855 - 149SOL HW2 447 0.960 1.686 0.898 - 150SOL OW 448 0.190 1.479 1.825 - 150SOL HW1 449 0.265 1.421 1.805 - 150SOL HW2 450 0.217 1.538 1.905 - 151SOL OW 451 1.180 1.862 1.059 - 151SOL HW1 452 1.150 1.949 1.096 - 151SOL HW2 453 1.101 1.816 1.022 - 152SOL OW 454 1.170 1.558 0.278 - 152SOL HW1 455 1.206 1.520 0.360 - 152SOL HW2 456 1.085 1.585 0.313 - 153SOL OW 457 0.268 0.110 0.972 - 153SOL HW1 458 0.298 0.167 0.900 - 153SOL HW2 459 0.185 0.060 0.948 - 154SOL OW 460 0.798 0.893 1.614 - 154SOL HW1 461 0.863 0.858 1.550 - 154SOL HW2 462 0.746 0.971 1.576 - 155SOL OW 463 0.992 0.652 0.000 - 155SOL HW1 464 0.901 0.631 0.038 - 155SOL HW2 465 1.034 0.568 -0.021 - 156SOL OW 466 0.900 0.670 0.647 - 156SOL HW1 467 0.801 0.652 0.630 - 156SOL HW2 468 0.948 0.584 0.655 - 157SOL OW 469 0.529 1.660 0.932 - 157SOL HW1 470 0.479 1.589 0.883 - 157SOL HW2 471 0.522 1.648 1.030 - 158SOL OW 472 1.316 0.637 1.664 - 158SOL HW1 473 1.360 0.720 1.692 - 158SOL HW2 474 1.345 0.562 1.728 - 159SOL OW 475 1.157 1.592 0.653 - 159SOL HW1 476 1.143 1.493 0.673 - 159SOL HW2 477 1.109 1.627 0.732 - 160SOL OW 478 0.667 0.691 1.718 - 160SOL HW1 479 0.700 0.757 1.657 - 160SOL HW2 480 0.645 0.734 1.800 - 161SOL OW 481 1.134 0.366 1.660 - 161SOL HW1 482 1.084 0.369 1.741 - 161SOL HW2 483 1.225 0.343 1.680 - 162SOL OW 484 1.800 0.437 1.099 - 162SOL HW1 485 1.715 0.433 1.052 - 162SOL HW2 486 1.766 0.499 1.171 - 163SOL OW 487 0.382 0.341 0.523 - 163SOL HW1 488 0.291 0.375 0.515 - 163SOL HW2 489 0.390 0.266 0.459 - 164SOL OW 490 1.218 1.021 0.623 - 164SOL HW1 491 1.280 1.087 0.571 - 164SOL HW2 492 1.225 1.047 0.712 - 165SOL OW 493 0.434 0.872 1.351 - 165SOL HW1 494 0.501 0.914 1.292 - 165SOL HW2 495 0.351 0.910 1.339 - 166SOL OW 496 0.190 0.380 0.173 - 166SOL HW1 497 0.209 0.465 0.218 - 166SOL HW2 498 0.232 0.308 0.225 - 167SOL OW 499 1.881 1.232 1.079 - 167SOL HW1 500 1.903 1.330 1.099 - 167SOL HW2 501 1.951 1.205 1.009 - 168SOL OW 502 1.100 1.284 1.342 - 168SOL HW1 503 1.044 1.309 1.416 - 168SOL HW2 504 1.038 1.286 1.265 - 169SOL OW 505 1.364 0.517 0.170 - 169SOL HW1 506 1.332 0.604 0.153 - 169SOL HW2 507 1.447 0.531 0.220 - 170SOL OW 508 0.444 0.414 1.178 - 170SOL HW1 509 0.477 0.361 1.256 - 170SOL HW2 510 0.405 0.495 1.226 - 171SOL OW 511 0.279 0.626 0.275 - 171SOL HW1 512 0.350 0.670 0.329 - 171SOL HW2 513 0.193 0.644 0.316 - 172SOL OW 514 1.178 1.487 1.711 - 172SOL HW1 515 1.165 1.479 1.813 - 172SOL HW2 516 1.241 1.415 1.692 - 173SOL OW 517 0.642 0.593 0.594 - 173SOL HW1 518 0.574 0.591 0.668 - 173SOL HW2 519 0.645 0.504 0.551 - 174SOL OW 520 1.434 0.947 1.331 - 174SOL HW1 521 1.354 0.895 1.305 - 174SOL HW2 522 1.498 0.888 1.280 - 175SOL OW 523 0.557 1.056 1.922 - 175SOL HW1 524 0.495 1.095 1.982 - 175SOL HW2 525 0.542 1.066 1.829 - 176SOL OW 526 0.057 0.769 1.153 - 176SOL HW1 527 0.073 0.678 1.120 - 176SOL HW2 528 0.028 0.752 1.249 - 177SOL OW 529 1.670 0.117 1.654 - 177SOL HW1 530 1.637 0.143 1.740 - 177SOL HW2 531 1.612 0.145 1.579 - 178SOL OW 532 0.793 0.327 0.542 - 178SOL HW1 533 0.750 0.301 0.626 - 178SOL HW2 534 0.876 0.357 0.573 - 179SOL OW 535 1.031 0.409 0.670 - 179SOL HW1 536 1.125 0.434 0.654 - 179SOL HW2 537 1.013 0.414 0.768 - 180SOL OW 538 1.043 1.258 0.407 - 180SOL HW1 539 1.072 1.331 0.353 - 180SOL HW2 540 1.071 1.166 0.367 - 181SOL OW 541 0.103 0.532 1.055 - 181SOL HW1 542 0.138 0.452 1.104 - 181SOL HW2 543 0.004 0.508 1.062 - 182SOL OW 544 1.693 1.041 0.211 - 182SOL HW1 545 1.722 1.134 0.218 - 182SOL HW2 546 1.737 0.996 0.285 - 183SOL OW 547 0.350 1.520 0.784 - 183SOL HW1 548 0.319 1.472 0.865 - 183SOL HW2 549 0.289 1.594 0.793 - 184SOL OW 550 0.589 1.035 1.165 - 184SOL HW1 551 0.561 0.974 1.095 - 184SOL HW2 552 0.684 1.034 1.183 - 185SOL OW 553 0.304 1.770 1.696 - 185SOL HW1 554 0.346 1.777 1.785 - 185SOL HW2 555 0.332 1.697 1.645 - 186SOL OW 556 0.569 0.998 0.373 - 186SOL HW1 557 0.528 1.068 0.318 - 186SOL HW2 558 0.638 1.050 0.417 - 187SOL OW 559 1.526 0.218 1.872 - 187SOL HW1 560 1.457 0.143 1.884 - 187SOL HW2 561 1.579 0.207 1.950 - 188SOL OW 562 1.858 1.604 1.293 - 188SOL HW1 563 1.901 1.694 1.286 - 188SOL HW2 564 1.768 1.616 1.270 - 189SOL OW 565 1.061 0.328 0.232 - 189SOL HW1 566 1.091 0.414 0.263 - 189SOL HW2 567 1.147 0.284 0.200 - 190SOL OW 568 0.880 0.852 0.297 - 190SOL HW1 569 0.908 0.877 0.392 - 190SOL HW2 570 0.803 0.910 0.277 - 191SOL OW 571 1.872 1.161 1.764 - 191SOL HW1 572 1.974 1.166 1.769 - 191SOL HW2 573 1.838 1.251 1.772 - 192SOL OW 574 1.222 0.773 0.095 - 192SOL HW1 575 1.244 0.833 0.016 - 192SOL HW2 576 1.128 0.731 0.070 - 193SOL OW 577 1.481 1.356 0.788 - 193SOL HW1 578 1.533 1.331 0.861 - 193SOL HW2 579 1.491 1.449 0.755 - 194SOL OW 580 1.531 1.235 1.933 - 194SOL HW1 581 1.457 1.267 1.882 - 194SOL HW2 582 1.589 1.174 1.884 - 195SOL OW 583 1.159 1.422 0.022 - 195SOL HW1 584 1.172 1.475 0.102 - 195SOL HW2 585 1.206 1.333 0.039 - 196SOL OW 586 1.621 1.084 0.604 - 196SOL HW1 587 1.532 1.117 0.587 - 196SOL HW2 588 1.679 1.156 0.582 - 197SOL OW 589 1.265 1.797 0.536 - 197SOL HW1 590 1.236 1.703 0.554 - 197SOL HW2 591 1.352 1.787 0.489 - 198SOL OW 592 0.833 1.085 1.980 - 198SOL HW1 593 0.736 1.081 1.955 - 198SOL HW2 594 0.877 1.079 1.897 - 199SOL OW 595 0.265 0.790 1.700 - 199SOL HW1 596 0.256 0.763 1.795 - 199SOL HW2 597 0.348 0.836 1.684 - 200SOL OW 598 0.271 0.228 1.447 - 200SOL HW1 599 0.226 0.216 1.363 - 200SOL HW2 600 0.220 0.279 1.520 - 201SOL OW 601 0.955 0.826 1.328 - 201SOL HW1 602 0.889 0.758 1.360 - 201SOL HW2 603 0.908 0.908 1.303 - 202SOL OW 604 0.692 1.808 0.239 - 202SOL HW1 605 0.690 1.767 0.150 - 202SOL HW2 606 0.633 1.757 0.306 - 203SOL OW 607 1.696 1.801 1.557 - 203SOL HW1 608 1.694 1.886 1.606 - 203SOL HW2 609 1.789 1.777 1.554 - 204SOL OW 610 0.752 0.680 0.140 - 204SOL HW1 611 0.699 0.619 0.203 - 204SOL HW2 612 0.811 0.738 0.197 - 205SOL OW 613 1.481 1.605 0.666 - 205SOL HW1 614 1.551 1.662 0.638 - 205SOL HW2 615 1.424 1.656 0.725 - 206SOL OW 616 1.185 1.148 0.019 - 206SOL HW1 617 1.161 1.099 0.097 - 206SOL HW2 618 1.243 1.088 -0.031 - 207SOL OW 619 0.644 1.861 0.612 - 207SOL HW1 620 0.715 1.922 0.600 - 207SOL HW2 621 0.611 1.881 0.705 - 208SOL OW 622 1.689 1.692 0.467 - 208SOL HW1 623 1.664 1.599 0.436 - 208SOL HW2 624 1.736 1.737 0.396 - 209SOL OW 625 1.246 1.706 1.555 - 209SOL HW1 626 1.227 1.627 1.613 - 209SOL HW2 627 1.334 1.674 1.516 - 210SOL OW 628 0.511 0.827 0.962 - 210SOL HW1 629 0.527 0.900 0.903 - 210SOL HW2 630 0.589 0.806 1.016 - 211SOL OW 631 0.456 0.609 0.796 - 211SOL HW1 632 0.455 0.700 0.837 - 211SOL HW2 633 0.502 0.560 0.870 - 212SOL OW 634 0.225 0.934 1.027 - 212SOL HW1 635 0.314 0.906 0.997 - 212SOL HW2 636 0.197 0.861 1.081 - 213SOL OW 637 0.920 1.249 0.878 - 213SOL HW1 638 0.893 1.162 0.843 - 213SOL HW2 639 0.976 1.281 0.801 - 214SOL OW 640 0.037 1.403 1.429 - 214SOL HW1 641 0.017 1.423 1.525 - 214SOL HW2 642 -0.015 1.476 1.381 - 215SOL OW 643 0.427 1.174 0.199 - 215SOL HW1 644 0.418 1.269 0.220 - 215SOL HW2 645 0.333 1.152 0.205 - 216SOL OW 646 0.198 0.292 1.178 - 216SOL HW1 647 0.195 0.231 1.099 - 216SOL HW2 648 0.296 0.322 1.172 - 217SOL OW 649 1.610 0.084 1.020 - 217SOL HW1 650 1.565 0.060 0.938 - 217SOL HW2 651 1.547 0.091 1.093 - 218SOL OW 652 1.878 0.379 0.088 - 218SOL HW1 653 1.884 0.365 -0.009 - 218SOL HW2 654 1.965 0.370 0.128 - 219SOL OW 655 0.030 1.151 1.336 - 219SOL HW1 656 0.010 1.167 1.241 - 219SOL HW2 657 0.029 1.242 1.372 - 220SOL OW 658 1.568 1.674 0.092 - 220SOL HW1 659 1.627 1.741 0.049 - 220SOL HW2 660 1.490 1.729 0.124 - 221SOL OW 661 0.105 1.114 0.872 - 221SOL HW1 662 0.153 1.038 0.922 - 221SOL HW2 663 0.169 1.157 0.815 - 222SOL OW 664 1.294 0.929 1.857 - 222SOL HW1 665 1.243 0.916 1.776 - 222SOL HW2 666 1.384 0.896 1.825 - 223SOL OW 667 1.525 0.831 1.785 - 223SOL HW1 668 1.573 0.893 1.841 - 223SOL HW2 669 1.527 0.879 1.698 - 224SOL OW 670 1.102 1.013 0.260 - 224SOL HW1 671 1.015 0.963 0.258 - 224SOL HW2 672 1.173 0.945 0.270 - 225SOL OW 673 0.430 0.028 1.175 - 225SOL HW1 674 0.518 0.066 1.189 - 225SOL HW2 675 0.378 0.081 1.112 - 226SOL OW 676 1.068 0.678 1.558 - 226SOL HW1 677 1.143 0.637 1.600 - 226SOL HW2 678 0.990 0.619 1.589 - 227SOL OW 679 1.270 0.511 0.580 - 227SOL HW1 680 1.321 0.589 0.606 - 227SOL HW2 681 1.343 0.448 0.584 - 228SOL OW 682 1.820 0.288 0.838 - 228SOL HW1 683 1.849 0.327 0.920 - 228SOL HW2 684 1.773 0.358 0.794 - 229SOL OW 685 0.732 0.055 0.993 - 229SOL HW1 686 0.649 0.016 0.960 - 229SOL HW2 687 0.715 0.066 1.088 - 230SOL OW 688 1.276 0.211 0.552 - 230SOL HW1 689 1.354 0.244 0.506 - 230SOL HW2 690 1.207 0.212 0.481 - 231SOL OW 691 0.771 1.189 0.466 - 231SOL HW1 692 0.863 1.223 0.452 - 231SOL HW2 693 0.728 1.240 0.538 - 232SOL OW 694 0.624 1.828 1.397 - 232SOL HW1 695 0.685 1.805 1.469 - 232SOL HW2 696 0.540 1.876 1.431 - 233SOL OW 697 0.011 1.947 1.838 - 233SOL HW1 698 0.100 1.954 1.892 - 233SOL HW2 699 0.012 1.899 1.750 - 234SOL OW 700 1.525 1.041 0.839 - 234SOL HW1 701 1.577 1.057 0.749 - 234SOL HW2 702 1.573 1.103 0.898 - 235SOL OW 703 0.557 0.299 1.393 - 235SOL HW1 704 0.588 0.362 1.461 - 235SOL HW2 705 0.464 0.275 1.426 - 236SOL OW 706 1.726 1.392 1.755 - 236SOL HW1 707 1.801 1.451 1.728 - 236SOL HW2 708 1.655 1.449 1.782 - 237SOL OW 709 1.690 0.997 1.905 - 237SOL HW1 710 1.760 1.042 1.859 - 237SOL HW2 711 1.715 0.995 1.998 - 238SOL OW 712 1.632 0.567 1.813 - 238SOL HW1 713 1.555 0.509 1.801 - 238SOL HW2 714 1.603 0.663 1.791 - 239SOL OW 715 0.962 1.357 1.595 - 239SOL HW1 716 0.964 1.269 1.644 - 239SOL HW2 717 1.025 1.418 1.633 - 240SOL OW 718 1.304 0.853 0.335 - 240SOL HW1 719 1.270 0.811 0.248 - 240SOL HW2 720 1.343 0.939 0.310 - 241SOL OW 721 0.023 1.853 1.289 - 241SOL HW1 722 -0.046 1.913 1.260 - 241SOL HW2 723 0.096 1.860 1.226 - 242SOL OW 724 0.443 1.231 1.488 - 242SOL HW1 725 0.466 1.235 1.392 - 242SOL HW2 726 0.362 1.182 1.504 - 243SOL OW 727 1.596 1.405 0.380 - 243SOL HW1 728 1.627 1.396 0.285 - 243SOL HW2 729 1.666 1.366 0.440 - 244SOL OW 730 1.965 1.366 0.095 - 244SOL HW1 731 1.863 1.370 0.091 - 244SOL HW2 732 1.994 1.383 0.006 - 245SOL OW 733 0.752 0.401 1.793 - 245SOL HW1 734 0.690 0.329 1.824 - 245SOL HW2 735 0.701 0.481 1.794 - 246SOL OW 736 1.529 0.379 0.494 - 246SOL HW1 737 1.554 0.437 0.416 - 246SOL HW2 738 1.578 0.409 0.573 - 247SOL OW 739 1.467 1.518 1.848 - 247SOL HW1 740 1.457 1.560 1.761 - 247SOL HW2 741 1.497 1.586 1.913 - 248SOL OW 742 1.786 0.913 1.083 - 248SOL HW1 743 1.800 0.924 0.984 - 248SOL HW2 744 1.864 0.865 1.119 - 249SOL OW 745 1.349 1.429 0.488 - 249SOL HW1 746 1.362 1.488 0.565 - 249SOL HW2 747 1.432 1.446 0.436 - 250SOL OW 748 0.961 0.910 0.549 - 250SOL HW1 749 1.047 0.949 0.573 - 250SOL HW2 750 0.961 0.813 0.580 - 251SOL OW 751 1.401 1.171 0.499 - 251SOL HW1 752 1.415 1.134 0.407 - 251SOL HW2 753 1.394 1.268 0.502 - 252SOL OW 754 0.916 1.961 0.202 - 252SOL HW1 755 0.830 1.929 0.241 - 252SOL HW2 756 0.989 1.947 0.259 - 253SOL OW 757 1.142 0.947 1.643 - 253SOL HW1 758 1.103 0.862 1.622 - 253SOL HW2 759 1.172 0.987 1.560 - 254SOL OW 760 1.694 1.883 1.927 - 254SOL HW1 761 1.787 1.871 1.891 - 254SOL HW2 762 1.707 1.958 1.986 - 255SOL OW 763 1.014 0.085 1.917 - 255SOL HW1 764 0.976 0.057 1.998 - 255SOL HW2 765 1.005 0.182 1.909 - 256SOL OW 766 0.468 1.262 1.205 - 256SOL HW1 767 0.525 1.186 1.162 - 256SOL HW2 768 0.414 1.303 1.131 - 2.00000 2.00000 2.00000 diff --git a/examples/water/gmx/water.top b/examples/water/gmx/water.top deleted file mode 100644 index fcc9f8f6de..0000000000 --- a/examples/water/gmx/water.top +++ /dev/null @@ -1,43 +0,0 @@ -[ defaults ] -; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ -1 2 yes 0.5 0.8333 - -[ atomtypes ] -; name at.num mass charge ptype sigma epsilon -HW 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 -OW 8 16.00 0.0000 A 0.00000e+00 0.00000e+00 - - -[ bondtypes ] -; i j func b0 kb - OW HW 1 0.09572 462750.4 ; P water - HW HW 1 0.15136 462750.4 ; P water - - -[ angletypes ] -; i j k func th0 cth -HW OW HW 1 104.520 836.800 ; TIP3P water -HW HW OW 1 127.740 0.000 ; (found in crystallographic water with 3 bonds) - - -; Include water topology -[ moleculetype ] -; molname nrexcl -SOL 2 - -[ atoms ] -; id at type res nr res name at name cg nr charge mass - ; 1 OW 1 SOL OW 1 -0.834 16.00000 - ; 2 HW 1 SOL HW1 1 0.417 1.00800 - ; 3 HW 1 SOL HW2 1 0.417 1.00800 - 1 OW 1 SOL OW 1 0.000 16.00000 - 2 HW 1 SOL HW1 1 0.000 1.00800 - 3 HW 1 SOL HW2 1 0.00 1.00800 - -[ system ] -; Name -lw_256.pdb - -[ molecules ] -; Compound #mols -SOL 256 diff --git a/source/CMakeLists.txt b/source/CMakeLists.txt index d356d4cba6..3bfec12490 100644 --- a/source/CMakeLists.txt +++ b/source/CMakeLists.txt @@ -486,11 +486,10 @@ if(BUILD_CPP_IF) if(CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 4.8) set(LIB_DEEPMD_NATIVE "deepmd_native_md") set(LIB_DEEPMD_IPI "deepmd_ipi") - set(LIB_DEEPMD_GROMACS "deepmd_gromacs") else() message( STATUS - "Your gcc/g++ version is ${CMAKE_CXX_COMPILER_VERSION}, so native MD, ipi and gromacs plugin are disabled. To enable them, use gcc/g++ >= 4.8." + "Your gcc/g++ version is ${CMAKE_CXX_COMPILER_VERSION}, so native MD and the i-PI driver are disabled. To enable them, use gcc/g++ >= 4.8." ) endif() endif(BUILD_CPP_IF) @@ -557,14 +556,11 @@ if(BUILD_CPP_IF) if(LAMMPS_VERSION OR NOT BUILD_PY_IF) add_subdirectory(lmp/) endif() - if(CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 4.8) + if(CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 4.8) # add_subdirectory (md/) if(ENABLE_IPI OR NOT BUILD_PY_IF) add_subdirectory(ipi/) endif() - if(NOT BUILD_PY_IF) - add_subdirectory(gmx/) - endif() endif() if(BUILD_NODEJS_IF) add_subdirectory(nodejs/) diff --git a/source/api_cc/include/DeepPot.h b/source/api_cc/include/DeepPot.h index 68fdc57b60..6a30eed7ea 100644 --- a/source/api_cc/include/DeepPot.h +++ b/source/api_cc/include/DeepPot.h @@ -42,7 +42,7 @@ class DeepPotBackend : public DeepBaseModelBackend { /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial *by using this DP. - * @note The double precision interface is used by i-PI, GROMACS, ABACUS, and + * @note The double precision interface is used by i-PI, ABACUS, and *CP2k. * @param[out] ener The system energy. * @param[out] force The force on each atom. diff --git a/source/api_cc/include/DeepSpin.h b/source/api_cc/include/DeepSpin.h index 4fc9972378..07a447cd74 100644 --- a/source/api_cc/include/DeepSpin.h +++ b/source/api_cc/include/DeepSpin.h @@ -42,7 +42,7 @@ class DeepSpinBackend : public DeepBaseModelBackend { /** * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, *and atomic virial by using this DP with spin input. - * @note The double precision interface is used by i-PI, GROMACS, ABACUS, and + * @note The double precision interface is used by i-PI, ABACUS, and *CP2k. * @param[out] ener The system energy. * @param[out] force The force on each atom. diff --git a/source/gmx/.gitignore b/source/gmx/.gitignore deleted file mode 100644 index a160cc9947..0000000000 --- a/source/gmx/.gitignore +++ /dev/null @@ -1 +0,0 @@ -CMakeLists.txt.patch diff --git a/source/gmx/CMakeLists.txt b/source/gmx/CMakeLists.txt deleted file mode 100644 index 8fde1e6ab8..0000000000 --- a/source/gmx/CMakeLists.txt +++ /dev/null @@ -1,50 +0,0 @@ -message(STATUS "Build GROMACS plugin") - -file(GLOB PATCH_VERSIONS patches/*) -foreach(PATCH_VERSION ${PATCH_VERSIONS}) - configure_file("${PATCH_VERSION}/CMakeLists.txt.patch.in" - "${PATCH_VERSION}/CMakeLists.txt.patch" @ONLY) -endforeach(PATCH_VERSION) - -set(libgmxname ${LIB_DEEPMD_GROMACS}) -file(GLOB LIB_SRC src/*.cpp) -file(GLOB INC_SRC include/*.h) - -add_library(${libgmxname} SHARED ${LIB_SRC}) -if(DP_USING_C_API) - target_link_libraries(${libgmxname} PUBLIC ${LIB_DEEPMD_C}) - target_precompile_headers(${libgmxname} PUBLIC [["deepmd.hpp"]]) - remove_definitions(-D_GLIBCXX_USE_CXX11_ABI=${OP_CXX_ABI}) -else() - target_link_libraries(${libgmxname} PUBLIC ${LIB_DEEPMD_CC}) - target_compile_definitions(${libgmxname} PUBLIC "DP_USE_CXX_API") -endif() -target_compile_definitions(${libgmxname} PRIVATE "DP_GMX_PLUGIN_INTERNAL") -target_include_directories(${libgmxname} - PUBLIC ${CMAKE_CURRENT_SOURCE_DIR}/include) -target_include_directories(${libgmxname} - PRIVATE ${CMAKE_CURRENT_SOURCE_DIR}/../3rdparty/) - -set_target_properties( - ${libgmxname} PROPERTIES INSTALL_RPATH "$ORIGIN;${BACKEND_LIBRARY_PATH}") - -install( - FILES dp_gmx_patch - DESTINATION bin - PERMISSIONS - OWNER_READ - OWNER_WRITE - OWNER_EXECUTE - GROUP_READ - GROUP_EXECUTE - WORLD_READ - WORLD_EXECUTE) - -install( - DIRECTORY patches/ - DESTINATION share/deepmd_gromacs_patches - PATTERN */CMakeLists.txt.patch.in EXCLUDE) - -install(FILES ${INC_SRC} DESTINATION include/deepmd) - -install(TARGETS ${libgmxname} DESTINATION lib/) diff --git a/source/gmx/dp_gmx_patch b/source/gmx/dp_gmx_patch deleted file mode 100644 index 8df3f12cc6..0000000000 --- a/source/gmx/dp_gmx_patch +++ /dev/null @@ -1,133 +0,0 @@ -#!/bin/bash -DEEPMD_PATCH_SCRIPT_DIR=$(dirname $(readlink -f "$0")) -DEEPMD_PATCH_ROOT=${DEEPMD_PATCH_SCRIPT_DIR}/../share/deepmd_gromacs_patches -VERSION="NULL" -PATCH_FILES=("CMakeLists.txt" "src/gromacs/mdlib/forcerec.cpp" "src/gromacs/mdlib/sim_util.cpp" "src/gromacs/mdlib/forcerec.h") - -MANUAL="\ -usage: this is a deepmd-kit patch program for gromacs - -arguments: - -h print this help and exit - -d gromacs root - -p patch mode - -r revert mode - -v gromacs version (only support 2020.2 now) -" - -check () { - echo "- Checking GROMACS root: $1" - for ((i=0;i<${#PATCH_FILES[*]};i++)) - do - file=${PATCH_FILES[$i]} - if [ ! -e $1/${file} ]; then - echo "- $1/${file} not exist" - exit 1 - fi - done - echo "- Done" -} - -check_unpatched () { - for ((i=0;i<${#PATCH_FILES[*]};i++)) - do - file=${PATCH_FILES[$i]} - if [ -e ${GMX_ROOT}/${file}.predp ]; then - echo "- ERROR: This is a patched gromacs code, please revert first" - exit 1 - fi - done -} - -check_patched () { - for ((i=0;i<${#INSTALL_FILES[*]};i++)) - do - file=${INSTALL_FILES[$i]} - if [ ! -e ${GMX_ROOT}/${file} ]; then - echo "- WARNING: ${GMX_ROOT}/${file} not found" - fi - done - - for ((i=0;i<${#PATCH_FILES[*]};i++)) - do - file=${PATCH_FILES[$i]} - if [ ! -e ${GMX_ROOT}/${file}.predp ]; then - echo "- ERROR: backup file ${GMX_ROOT}/${file}.predp is lost" - exit 1 - fi - done -} - -dp_gmx_patch () { - echo "- Staring DeePMD-kit patch program to GROMACS ${VERSION}" - echo "- Mode: patch" - if [ ! -d $1 ]; then - echo "- ERROR: invalid gromacs root: $1" - exit 1 - else - check_unpatched $1 - check $1 - for ((i=0;i<${#PATCH_FILES[*]};i++)) - do - file=${PATCH_FILES[$i]} - patch -b -u ${GMX_ROOT}/${file} --suffix=.predp < ${DEEPMD_PATCH_ROOT}/${file}.patch > /dev/null - echo "- Installing ${GMX_ROOT}/${file}" - echo "- Backing up ${GMX_ROOT}/${file}.predp" - done - - for ((i=0;i<${#INSTALL_FILES[*]};i++)) - do - file=${INSTALL_FILES[$i]} - cp ${DEEPMD_PATCH_ROOT}/${file} ${GMX_ROOT}/${file} - echo "- Installing ${GMX_ROOT}/${file}" - done - echo "- Finished" - fi -} - -dp_gmx_revert () { - echo "- Staring DeePMD-kit patch program to GROMACS ${VERSION}" - echo "- Mode: revert" - check_patched $1 - if [ ! -d $1 ]; then - echo "- ERROR: invalid gromacs root: $1" - exit 1 - else - for ((i=0;i<${#INSTALL_FILES[*]};i++)) - do - file=${INSTALL_FILES[$i]} - rm ${GMX_ROOT}/${file} - echo "- Removing ${GMX_ROOT}/${file}" - done - - for ((i=0;i<${#PATCH_FILES[*]};i++)) - do - file=${PATCH_FILES[$i]} - patch ${GMX_ROOT}/${file} -R -u < ${DEEPMD_PATCH_ROOT}/${file}.patch > /dev/null - rm ${GMX_ROOT}/${file}.predp - echo "- Restoring from ${GMX_ROOT}/${file}.predp" - done - echo "- Finished" - fi -} - -check_version () { - case $1 in - "NULL") echo "- ERROR: Please specify a version from -v option" && exit 1;; - "2020.2") echo "- GROMACS version: 2020.2" ;; - *) echo "- ERROR: Invalid version" && exit 1 ;; - esac -} - - -while getopts "hprd:v:" opt -do - case ${opt} in - h) echo "${MANUAL}" && exit 0 ;; - d) GMX_ROOT=${OPTARG};; - v) VERSION=${OPTARG} && DEEPMD_PATCH_ROOT=${DEEPMD_PATCH_ROOT}/${VERSION} ;; - p) check_version ${VERSION} && dp_gmx_patch ${GMX_ROOT} ;; - r) check_version ${VERSION} && dp_gmx_revert ${GMX_ROOT} ;; - *) echo "- ERROR: Invalid option ${opt}" && exit 1 ;; - esac -done diff --git a/source/gmx/include/gmx_plugin.h b/source/gmx/include/gmx_plugin.h deleted file mode 100644 index 430ca2fe0d..0000000000 --- a/source/gmx/include/gmx_plugin.h +++ /dev/null @@ -1,37 +0,0 @@ -// SPDX-License-Identifier: LGPL-3.0-or-later -#ifndef _GMX_PLUGIN_H_ -#define _GMX_PLUGIN_H_ -#ifdef DP_USE_CXX_API -#include "DeepPot.h" -namespace deepmd_compat = deepmd; -#else -#ifdef DP_GMX_PLUGIN_INTERNAL -#include "deepmd.hpp" -#else -#include "deepmd/deepmd.hpp" -#endif -namespace deepmd_compat = deepmd::hpp; -#endif - -namespace deepmd { - -class DeepmdPlugin { - public: - DeepmdPlugin(); - DeepmdPlugin(char*); - ~DeepmdPlugin(); - void init_from_json(char*); - deepmd_compat::DeepPot* nnp; - std::vector dtype; - std::vector dindex; - bool pbc; - float lmd; - int natom; -}; - -} // namespace deepmd - -const float c_dp2gmx = 0.1; -const float e_dp2gmx = 96.48533132; -const float f_dp2gmx = 964.8533132; -#endif diff --git a/source/gmx/patches/2020.2/CMakeLists.txt.patch.in b/source/gmx/patches/2020.2/CMakeLists.txt.patch.in deleted file mode 100644 index 2386745b95..0000000000 --- a/source/gmx/patches/2020.2/CMakeLists.txt.patch.in +++ /dev/null @@ -1,29 +0,0 @@ ---- gromacs-2020.2/CMakeLists.txt 2020-04-30 16:33:43.000000000 +0000 -+++ gromacs-2020.2-deepmd/CMakeLists.txt 2021-09-20 08:07:34.000000000 +0000 -@@ -134,6 +134,26 @@ - # (i.e., something that is exposed in installed headers). - set(GMX_PUBLIC_LIBRARIES "") - -+# DeePMD-kit -+message(STATUS "Compiling with DeePMD-kit...") -+add_definitions(-w) # close warning -+# define deepmd and tensorflow root -+if (NOT DEFINED GMX_DEEPMD_ROOT) -+ set (GMX_DEEPMD_ROOT @CMAKE_INSTALL_PREFIX@) -+endif() -+if (NOT DEFINED GMX_TENSORFLOW_ROOT) -+ set (GMX_TENSORFLOW_ROOT @TENSORFLOW_ROOT@) -+endif() -+include_directories(${GMX_DEEPMD_ROOT}/include) -+include_directories(${GMX_TENSORFLOW_ROOT}/include) -+link_directories(${GMX_DEEPMD_ROOT}/lib) -+link_directories(${GMX_TENSORFLOW_ROOT}/lib) -+ -+ -+# add link libraries -+list (APPEND GMX_PUBLIC_LIBRARIES deepmd_gromacs) -+# DeePMD-kit -+ - ######################################################################## - # Check and warn if cache generated on a different host is being reused - ######################################################################## diff --git a/source/gmx/patches/2020.2/src/gromacs/mdlib/forcerec.cpp.patch b/source/gmx/patches/2020.2/src/gromacs/mdlib/forcerec.cpp.patch deleted file mode 100644 index b4133aa4c0..0000000000 --- a/source/gmx/patches/2020.2/src/gromacs/mdlib/forcerec.cpp.patch +++ /dev/null @@ -1,33 +0,0 @@ ---- /public/wangyingze/soft/gromacs-2020.2/src/gromacs/mdlib/forcerec.cpp 2020-04-30 16:33:43.000000000 +0000 -+++ /public/wangyingze/soft/gromacs-2020.2-deepmd/src/gromacs/mdlib/forcerec.cpp 2021-09-19 07:45:19.000000000 +0000 -@@ -98,6 +98,11 @@ - #include "gromacs/utility/smalloc.h" - #include "gromacs/utility/strconvert.h" - -+// Deepmd -+// #include "deepmd/gmx_plugin.h" -+deepmd::DeepmdPlugin* deepmdPlugin; -+bool useDeepmd; -+ - /*! \brief environment variable to enable GPU P2P communication */ - static const bool c_enableGpuPmePpComms = - (getenv("GMX_GPU_PME_PP_COMMS") != nullptr) && GMX_THREAD_MPI && (GMX_GPU == GMX_GPU_CUDA); -@@ -1491,6 +1496,18 @@ - { - fr->pmePpCommGpu = std::make_unique(cr->mpi_comm_mysim, cr->dd->pme_nodeid); - } -+ // Deepmd -+ deepmdPlugin = new deepmd::DeepmdPlugin; -+ char* json_file = getenv("GMX_DEEPMD_INPUT_JSON"); -+ if (json_file == NULL) -+ { -+ useDeepmd = false; -+ } -+ else -+ { -+ deepmdPlugin->init_from_json(json_file); -+ useDeepmd = true; -+ } - } - - t_forcerec::t_forcerec() = default; diff --git a/source/gmx/patches/2020.2/src/gromacs/mdlib/forcerec.h.patch b/source/gmx/patches/2020.2/src/gromacs/mdlib/forcerec.h.patch deleted file mode 100644 index 7ef9ce18d7..0000000000 --- a/source/gmx/patches/2020.2/src/gromacs/mdlib/forcerec.h.patch +++ /dev/null @@ -1,13 +0,0 @@ ---- /public/wangyingze/soft/gromacs-2020.2/src/gromacs/mdlib/forcerec.h 2020-04-30 16:33:43.000000000 +0000 -+++ /public/wangyingze/soft/gromacs-2020.2-deepmd/src/gromacs/mdlib/forcerec.h 2021-09-19 07:32:41.000000000 +0000 -@@ -44,6 +44,10 @@ - #include "gromacs/timing/wallcycle.h" - #include "gromacs/utility/arrayref.h" - -+#include "deepmd/gmx_plugin.h" -+extern deepmd::DeepmdPlugin* deepmdPlugin; -+extern bool useDeepmd; -+ - struct gmx_device_info_t; - struct gmx_hw_info_t; - struct t_commrec; diff --git a/source/gmx/patches/2020.2/src/gromacs/mdlib/sim_util.cpp.patch b/source/gmx/patches/2020.2/src/gromacs/mdlib/sim_util.cpp.patch deleted file mode 100644 index f87c421169..0000000000 --- a/source/gmx/patches/2020.2/src/gromacs/mdlib/sim_util.cpp.patch +++ /dev/null @@ -1,103 +0,0 @@ ---- /public/wangyingze/soft/gromacs-2020.2/src/gromacs/mdlib/sim_util.cpp 2020-04-30 16:33:43.000000000 +0000 -+++ /public/wangyingze/soft/gromacs-2020.2-deepmd/src/gromacs/mdlib/sim_util.cpp 2021-09-19 07:47:12.000000000 +0000 -@@ -34,6 +34,8 @@ - * To help us fund GROMACS development, we humbly ask that you cite - * the research papers on the package. Check out http://www.gromacs.org. - */ -+ -+#include - #include "gmxpre.h" - - #include "config.h" -@@ -114,6 +116,8 @@ - #include "gromacs/utility/strconvert.h" - #include "gromacs/utility/sysinfo.h" - -+#include "deepmd/gmx_plugin.h" -+ - using gmx::AtomLocality; - using gmx::DomainLifetimeWorkload; - using gmx::ForceOutputs; -@@ -1838,6 +1842,64 @@ - simulationWork.useGpuPmePpCommunication, false, wcycle); - } - -+ /* DeePMD-kit */ -+ double dener; -+ std::vector dforce; -+ if (useDeepmd) -+ { -+ if (DIM != 3) -+ { -+ gmx_fatal(FARGS, "DeePMD-kit does not support DIM < 3."); -+ } -+ else -+ { -+ std::vector dcoord; -+ std::vector dvirial; -+ dcoord.resize(deepmdPlugin->natom * DIM); -+ dforce.resize(deepmdPlugin->natom * DIM); -+ dvirial.resize(9); -+ /* init coord */ -+ for (int i = 0; i < deepmdPlugin->natom; i++) -+ { -+ for (int j = 0; j < DIM; j++) -+ { -+ dcoord[i * DIM + j] = as_rvec_array(x.unpaddedArrayRef().data())[deepmdPlugin->dindex[i]][j] / c_dp2gmx; -+ // std::cout << dcoord[i * DIM + j] << " "; -+ } -+ // std::cout << std::endl; -+ } -+ /* init coord */ -+ -+ /* init box */ -+ std::vector dbox; -+ if (deepmdPlugin->pbc) -+ { -+ dbox.resize(9); -+ for (int i = 0; i < DIM; i++) -+ { -+ for (int j = 0; j < DIM; j++) -+ { -+ dbox[i * DIM + j] = box[i][j] / c_dp2gmx; -+ } -+ } -+ } -+ else -+ { -+ dbox = {}; -+ } -+ /* init box */ -+ deepmdPlugin->nnp->compute(dener, dforce, dvirial, dcoord, deepmdPlugin->dtype, dbox); -+ -+ for (int i = 0; i < deepmdPlugin->natom; i++) -+ { -+ for (int j = 0; j < DIM; j++) -+ { -+ as_rvec_array(forceOut.forceWithShiftForces().force().data())[deepmdPlugin->dindex[i]][j] += dforce[i * DIM + j] * f_dp2gmx * deepmdPlugin->lmd; -+ } -+ } -+ } -+ } -+ - if (stepWork.computeForces) - { - post_process_forces(cr, step, nrnb, wcycle, top, box, as_rvec_array(x.unpaddedArrayRef().data()), -@@ -1848,13 +1910,16 @@ - { - /* Sum the potential energy terms from group contributions */ - sum_epot(&(enerd->grpp), enerd->term); -+ if (useDeepmd) -+ { -+ enerd->term[F_EPOT] += dener * e_dp2gmx * deepmdPlugin->lmd; -+ } - - if (!EI_TPI(inputrec->eI)) - { - checkPotentialEnergyValidity(step, *enerd, *inputrec); - } - } -- - /* In case we don't have constraints and are using GPUs, the next balancing - * region starts here. - * Some "special" work at the end of do_force_cuts?, such as vsite spread, diff --git a/source/gmx/src/gmx_plugin.cpp b/source/gmx/src/gmx_plugin.cpp deleted file mode 100644 index 53f02f1fbe..0000000000 --- a/source/gmx/src/gmx_plugin.cpp +++ /dev/null @@ -1,109 +0,0 @@ -// SPDX-License-Identifier: LGPL-3.0-or-later -#include "gmx_plugin.h" - -#include -#include -#include - -#include "json.hpp" - -using deepmd::DeepmdPlugin; - -DeepmdPlugin::DeepmdPlugin() { nnp = new deepmd_compat::DeepPot; } - -DeepmdPlugin::DeepmdPlugin(char* json_file) { - nnp = new deepmd_compat::DeepPot; - DeepmdPlugin::init_from_json(json_file); -} - -DeepmdPlugin::~DeepmdPlugin() { delete nnp; } - -void DeepmdPlugin::init_from_json(char* json_file) { - std::ifstream fp(json_file); - if (fp.is_open()) { - std::cout << "Init deepmd plugin from: " << json_file << std::endl; - nlohmann::json jdata; - fp >> jdata; - std::string graph_file = jdata["graph_file"]; - std::string type_file = jdata["type_file"]; - std::string index_file = jdata["index_file"]; - - /* lambda */ - if (jdata.contains("lambda")) { - DeepmdPlugin::lmd = jdata["lambda"]; - } else { - DeepmdPlugin::lmd = 1.0; - } - std::cout << "Setting lambda: " << DeepmdPlugin::lmd << std::endl; - /* lambda */ - - /* pbc */ - if (jdata.contains("pbc")) { - DeepmdPlugin::pbc = jdata["pbc"]; - } else { - DeepmdPlugin::pbc = true; - } - std::cout << "Setting pbc: " << DeepmdPlugin::pbc << std::endl; - /* pbc */ - - std::string line; - std::istringstream iss; - int val; - - /* read type file */ - std::ifstream ft(type_file); - if (ft.is_open()) { - getline(ft, line); - iss.clear(); - iss.str(line); - while (iss >> val) { - DeepmdPlugin::dtype.push_back(val); - } - DeepmdPlugin::natom = DeepmdPlugin::dtype.size(); - std::cout << "Number of atoms: " << DeepmdPlugin::natom << std::endl; - } else { - std::cerr << "Not found type file: " << type_file << std::endl; - exit(1); - } - /* read type file */ - - /* read index file */ - std::ifstream fi(index_file); - if (fi.is_open()) { - getline(fi, line); - iss.clear(); - iss.str(line); - while (iss >> val) { - DeepmdPlugin::dindex.push_back(val); - } - if (DeepmdPlugin::dindex.size() != DeepmdPlugin::natom) { - std::cerr << "Number of atoms in index file (" - << DeepmdPlugin::dindex.size() - << ") does not match type file (" << DeepmdPlugin::natom - << ")!" << std::endl; - exit(1); - } - } else { - std::cerr << "Not found index file: " << index_file << std::endl; - exit(1); - } - /* read index file */ - - /* init model */ - std::cout << "Begin Init Model: " << graph_file << std::endl; - DeepmdPlugin::nnp->init(graph_file); - std::cout << "Successfully load model!" << std::endl; - std::string summary; - DeepmdPlugin::nnp->print_summary(summary); - std::cout << "Summary: " << std::endl << summary << std::endl; - std::string map; - DeepmdPlugin::nnp->get_type_map(map); - std::cout << "Atom map: " << map << std::endl; - /* init model */ - - std::cout << "Successfully init plugin!" << std::endl; - } else { - std::cerr << "Invalid json file: " << json_file << std::endl; - exit(1); - } -}